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methyl 6-methyl-2-[(3-methyl-2-pyridyl)methylsulfinyl]-1H-benzimidazole-5-carboxylate
methyl 6-methyl-2-[(3-methyl-2-pyridyl)methylsulfinyl]-1H-benzimidazole-5-carboxylate ID: AN-16297
CAS:78090-11-6
Supplier:AN PharmaTech Co Ltd

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SMILES:S(=O)(c1[nH]c2c(n1)cc(c(c2)C)C(=O)OC)Cc1ncccc1C	71223
FORMULA: C17H17N3O3S
MASS: 343.4002
EXACT MASS: 343.0990624
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    1.0000     0.0000 
   O   3    5.5041     6.3156     0.0000 
   O   4    6.0147     6.6360     1.7320     0.0000 
   N   5    1.7763     2.0845     4.5198     4.5992     0.0000 
   N   6    1.7764     2.6708     3.7404     4.4208     1.6095     0.0000 
   N   7    2.6458     3.0000     7.1329     8.0883     4.3906     3.7016 
   C   8    2.5787     3.0518     3.6056     3.6055     0.9941     1.6118 
   C   9    2.5787     3.3235     3.0000     3.4641     1.6117     0.9941 
   C  10    1.0000     1.7320     4.5869     5.0189     0.9940     0.9941 
   C  11    4.2911     4.7759     2.6457     2.0000     2.6956     2.9792 
   C  12    3.5400     3.8981     3.4641     3.0000     1.8227     2.5576 
   C  13    4.2911     4.9540     1.7320     1.7320     2.9792     2.6956 
   C  14    3.5400     4.3196     2.0000     2.6458     2.5575     1.8227 
   C  15    1.0001     1.7321     5.7410     6.5042     2.6708     2.0845 
   C  16    1.7321     2.0000     6.7242     7.5028     3.5072     3.0842 
   C  17    5.2245     5.6295     3.0000     1.7320     3.5497     3.9774 
   C  18    2.0000     1.7320     7.4032     8.0095     3.6728     3.6729 
   C  19    5.2245     5.9292     1.0000     1.0000     3.9773     3.5497 
   C  20    3.0000     2.6457     8.3703     9.0078     4.6537     4.6537 
   C  21    1.7320     1.0000     7.2210     7.6174     3.0842     3.5072 
   C  22    3.6056     3.4641     8.7021     9.5010     5.3511     5.0840 
   C  23    3.4641     3.6056     8.1323     9.0779     5.2388     4.6765 
   C  24    6.4944     7.3144     1.0000     2.0000     5.5111     4.7249 
   H  25    1.9693     1.9633     5.0481     4.9773     0.6200     2.2072 
   H  26    3.7624     3.9681     4.0131     3.3533     1.9872     3.0272 
   H  27    3.7624     4.6214     1.7733     2.8292     3.0271     1.9871 
   H  28    1.0813     2.0295     5.1288     5.9395     2.4079     1.5257 
   H  29    1.5968     2.3451     5.7594     6.6734     3.1632     2.2920 
   H  30    5.0571     5.3601     3.5505     2.3520     3.3161     3.9930 
   H  31    5.8143     6.1808     3.3533     1.8397     4.1124     4.5966 
   H  32    5.4576     5.9516     2.4824     1.1120     3.8694     4.0575 
   H  33    3.3533     2.8292     8.8110     9.3615     4.9009     5.0742 
   H  34    2.3521     1.5680     7.8373     8.2039     3.6396     4.1270 
   H  35    1.8396     0.8743     7.1760     7.4317     2.8374     3.5450 
   H  36    1.1121     0.5573     6.6056     7.0367     2.5588     2.8875 
   H  37    4.2101     4.0131     9.3172    10.1205     5.9433     5.7039 
   H  38    4.0130     4.2100     8.4422     9.4706     5.7788     5.1080 
   H  39    6.6025     7.3686     1.1766     1.4956     5.4719     4.8603 
   H  40    7.1097     7.9338     1.6199     2.3716     6.1271     5.3381 
   H  41    6.4444     7.3126     1.1766     2.5559     5.6188     4.6685 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    5.0499     0.0000 
   C   9    4.6944     1.0000     0.0000 
   C  10    3.4641     1.6094     1.6094     0.0000 
   C  11    6.6478     1.7321     2.0000     3.3000     0.0000 
   C  12    6.0481     1.0000     1.7320     2.5961     1.0001     0.0000 
   C  13    6.3820     2.0000     1.7321     3.3000     1.0000     1.7321 
   C  14    5.4452     1.7320     1.0000     2.5961     1.7321     2.0000 
   C  15    1.7320     3.3235     3.0518     1.7321     4.9540     4.3197 
   C  16    1.0000     4.2551     4.0464     2.6458     5.9216     5.2394 
   C  17    7.6336     2.6458     3.0000     4.2473     1.0000     1.7321 
   C  18    1.7321     4.5573     4.5573     3.0000     6.2818     5.4877 
   C  19    7.1654     3.0000     2.6458     4.2473     1.7320     2.6458 
   C  20    2.0000     5.5524     5.5524     4.0000     7.2791     6.4735 
   C  21    2.6458     4.0464     4.2550     2.6457     5.7735     4.8976 
   C  22    1.7320     6.1826     6.0409     4.5826     7.8812     7.1438 
   C  23    1.0000     5.9633     5.6654     4.3589     7.5972     6.9549 
   C  24    8.0307     4.5826     4.0000     5.5847     3.4641     4.3589 
   H  25    4.6121     1.4478     2.2100     1.4478     3.0069     2.0431 
   H  26    6.3523     1.4158     2.2901     2.8921     1.4158     0.6200 
   H  27    5.3970     2.2901     1.4158     2.8921     2.2901     2.6200 
   H  28    2.1829     2.9119     2.5146     1.4156     4.4673     3.9110 
   H  29    1.4155     3.7082     3.2860     2.1829     5.2555     4.7076 
   H  30    7.5611     2.5121     3.0634     4.1156     1.1766     1.5201 
   H  31    8.2464     3.2380     3.6200     4.8453     1.6199     2.2901 
   H  32    7.7551     2.9083     3.0634     4.4620     1.1766     2.1115 
   H  33    2.6200     5.8399     5.9311     4.3433     7.5720     6.7218 
   H  34    2.9083     4.6166     4.8646     3.2567     6.3351     5.4357 
   H  35    3.2380     3.8278     4.1783     2.6008     5.5262     4.6035 
   H  36    2.5121     3.4933     3.6490     2.0403     5.2253     4.3815 
   H  37    2.2901     6.7887     6.6599     5.1927     8.4925     7.7440 
   H  38    1.4158     6.4630     6.1019     4.8708     8.0623     7.4602 
   H  39    8.3071     4.5067     4.0478     5.6555     3.1995     4.1517 
   H  40    8.5986     5.1927     4.6200     6.2037     4.0130     4.9340 
   H  41    7.7939     4.7391     4.0478     5.5823     3.8121     4.6403 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0001     0.0000 
   C  15    4.7760     3.8981     0.0000 
   C  16    5.7735     4.8976     1.0000     0.0000 
   C  17    1.7320     2.6458     5.9292     6.8856     0.0000 
   C  18    6.2818     5.4877     1.7321     1.0001     7.1977     0.0000 
   C  19    1.0000     1.7321     5.6295     6.6293     2.0000     7.1977 
   C  20    7.2791     6.4735     2.6458     1.7321     8.1892     1.0000 
   C  21    5.9216     5.2394     2.0000     1.7321     6.6293     1.0000 
   C  22    7.7705     6.8971     3.0000     2.0000     8.8274     1.7321 
   C  23    7.3657     6.4376     2.6457     1.7320     8.5748     2.0000 
   C  24    2.6457     3.0000     6.6963     7.6700     3.6055     8.3757 
   H  25    3.4394     3.1226     2.9469     3.6696     3.7576     3.6663 
   H  26    2.2901     2.6200     4.6215     5.4909     1.8397     5.6337 
   H  27    1.4158     0.6200     3.9681     4.9535     3.1408     5.6337 
   H  28    4.2191     3.3141     0.6200     1.5967     5.4565     2.3451 
   H  29    4.9666     4.0318     0.6199     1.0812     6.2475     2.0295 
   H  30    2.1114     2.9083     5.8356     6.7595     0.6200     6.9890 
   H  31    2.2900     3.2380     6.5376     7.4880     0.6200     7.7759 
   H  32    1.5200     2.5121     6.0848     7.0641     0.6201     7.4523 
   H  33    7.6426     6.8797     3.1408     2.2901     8.4506     1.4158 
   H  34    6.5181     5.8524     2.5559     2.1115     7.1671     1.1766 
   H  35    5.7744     5.1772     2.3716     2.2901     6.3307     1.6199 
   H  36    5.3306     4.6283     1.4956     1.5201     6.1072     1.1766 
   H  37    8.3899     7.5170     3.6200     2.6200     9.4343     2.2901 
   H  38    7.7758     6.8248     3.1407     2.2900     9.0490     2.6200 
   H  39    2.5121     3.0634     6.8918     7.8806     3.1879     8.5328 
   H  40    3.2379     3.6200     7.2946     8.2627     4.0601     8.9817 
   H  41    2.9083     3.0635     6.5539     7.5047     4.0751     8.2623 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    8.1892     0.0000 
   C  21    6.8856     1.7320     0.0000 
   C  22    8.6289     1.0001     2.6458     0.0000 
   C  23    8.1608     1.7321     3.0000     1.0000     0.0000 
   C  24    1.7320     9.3349     8.2151     9.6335     9.0266     0.0000 
   H  25    4.4380     4.6070     2.9388     5.3879     5.3901     6.0291 
   H  26    3.1408     6.5978     4.9535     7.3303     7.2210     4.8708 
   H  27    1.8397     6.5978     5.4908     6.9369     6.3968     2.7431 
   H  28    5.0459     3.2657     2.5068     3.5889     3.1512     6.0799 
   H  29    5.7554     2.8113     2.5068     2.9560     2.4059     6.6805 
   H  30    2.5558     7.9675     6.3534     8.6581     8.4738     4.2047 
   H  31    2.3716     8.7633     7.1785     9.4196     9.1833     3.8242 
   H  32    1.4955     8.4506     6.9496     9.0362     8.7188     3.0147 
   H  33    8.5767     0.6200     1.8397     1.4158     2.2901     9.7870 
   H  34    7.4880     1.5200     0.6201     2.5121     3.0634     8.8322 
   H  35    6.7594     2.2900     0.6200     3.2380     3.6200     8.1756 
   H  36    6.2866     2.1114     0.6200     2.9083     3.0634     7.5986 
   H  37    9.2489     1.4158     3.1408     0.6200     1.4158    10.2450 
   H  38    8.5328     2.2901     3.6200     1.4157     0.6200     9.3068 
   H  39    1.5200     9.5087     8.3009     9.8651     9.3068     0.6200 
   H  40    2.2900     9.9364     8.8321    10.2174     9.5916     0.6200 
   H  41    2.1115     9.1996     8.1757     9.4370     8.7814     0.6201 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.0175     0.0000 
   H  27    3.6199     3.2400     0.0000 
   H  28    2.7970     4.2728     3.3572     0.0000 
   H  29    3.4979     5.0613     4.0061     0.7971     0.0000 
   H  30    3.4299     1.4245     3.4624     5.4094     6.2063     0.0000 
   H  31    4.2746     2.2901     3.7058     6.0716     6.8636     0.8768 
   H  32    4.1526     2.3471     2.9170     5.5726     6.3491     1.2400 
   H  33    4.7785     6.7927     7.0441     3.7574     3.3700     8.1892 
   H  34    3.4349     5.4509     6.1101     3.0941     3.0132     6.8644 
   H  35    2.5810     4.5909     5.4925     2.7883     2.9378     6.0094 
   H  36    2.4988     4.4869     4.8719     1.9400     2.0634     5.8636 
   H  37    5.9564     7.9163     7.5535     4.2079     3.5650     9.2553 
   H  38    5.9596     7.7519     6.7371     3.5955     2.8161     8.9748 
   H  39    5.9504     4.6147     2.9283     6.2839     6.9287     3.8024 
   H  40    6.6401     5.4271     3.3533     6.6767     7.2620     4.6722 
   H  41    6.1695     5.1887     2.6913     5.9340     6.4822     4.6552 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8769     0.0000 
   H  33    9.0080     8.7482     0.0000 
   H  34    7.7030     7.5088     1.4244     0.0000 
   H  35    6.8554     6.6942     2.2901     0.8769     0.0000 
   H  36    6.6707     6.4017     2.3470     1.2400     0.8768     0.0000 
   H  37   10.0239     9.6499     1.6200     2.9170     3.7058     3.4624 
   H  38    9.6621     9.1646     2.8059     3.6727     4.2400     3.6727 
   H  39    3.3349     2.5760     9.9336     8.9120     8.2151     7.6912 
   H  40    4.2100     3.4506    10.3944     9.4496     8.7954     8.2151 
   H  41    4.3470     3.5086     9.6780     8.7955     8.1831     7.5559 

              H  37      H  38      H  39      H  40      H  41
              -------------------------------------------------------
   H  37    0.0000 
   H  38    1.6199     0.0000 
   H  39   10.4815     9.6188     0.0000 
   H  40   10.8267     9.8557     0.8768     0.0000 
   H  41   10.0414     9.0266     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   S   1    0.0953758600
   O   2   -0.2488129864
   O   3   -0.4644438709
   O   4   -0.2449603951
   N   5   -0.3309755298
   N   6   -0.2199825500
   N   7   -0.2587041915
   C   8    0.0671928371
   C   9    0.0908237640
   C  10    0.1980665719
   C  11   -0.0344204211
   C  12   -0.0325379620
   C  13    0.0640148685
   C  14   -0.0199783380
   C  15    0.0733115229
   C  16    0.0568018823
   C  17   -0.0388618366
   C  18   -0.0282579423
   C  19    0.3392492033
   C  20   -0.0556833082
   C  21   -0.0379831219
   C  22   -0.0433275175
   C  23    0.0279140954
   C  24    0.0819946772
   H  25    0.1679382121
   H  26    0.0641544871
   H  27    0.0647571524
   H  28    0.0469760460
   H  29    0.0469760460
   H  30    0.0277747318
   H  31    0.0277747318
   H  32    0.0277747318
   H  33    0.0621209082
   H  34    0.0278085957
   H  35    0.0278085957
   H  36    0.0278085957
   H  37    0.0632734463
   H  38    0.0829442094
   H  39    0.0660980662
   H  40    0.0660980662
   H  41    0.0660980662


BOND ANGLES
   2    1   10   O2  Sox  Car    120.001
   2    1   15   O2  Sox   C3    120.001
  10    1   15  Car  Sox   C3    119.998
  19    3   24   C2   O3   C3    120.001
   8    5   10  Car  Nar  Car    108.101
   8    5   25  Car  Nar   HC    125.949
  10    5   25  Car  Nar   HC    125.950
   9    6   10  Car  Nar  Car    108.092
  16    7   23  Car  Nar  Car    120.001
   5    8    9  Nar  Car  Car    107.850
   5    8   12  Nar  Car  Car    132.149
   9    8   12  Car  Car  Car    120.001
   6    9    8  Nar  Car  Car    107.855
   6    9   14  Nar  Car  Car    132.144
   8    9   14  Car  Car  Car    120.001
   1   10    5  Sox  Car  Nar    125.951
   1   10    6  Sox  Car  Nar    125.948
   5   10    6  Nar  Car  Nar    108.101
  12   11   13  Car  Car  Car    119.998
  12   11   17  Car  Car   C3    120.001
  13   11   17  Car  Car   C3    120.001
   8   12   11  Car  Car  Car    120.001
   8   12   26  Car  Car   HC    120.001
  11   12   26  Car  Car   HC    119.998
  11   13   14  Car  Car  Car    119.998
  11   13   19  Car  Car   C2    120.001
  14   13   19  Car  Car   C2    120.001
   9   14   13  Car  Car  Car    120.001
   9   14   27  Car  Car   HC    120.001
  13   14   27  Car  Car   HC    119.998
   1   15   16  Sox   C3  Car    119.998
   1   15   28  Sox   C3   HC     79.998
   1   15   29  Sox   C3   HC    160.007
  16   15   28  Car   C3   HC    160.004
  16   15   29  Car   C3   HC     79.995
  28   15   29   HC   C3   HC     80.009
   7   16   15  Nar  Car   C3    120.001
   7   16   18  Nar  Car  Car    120.001
  15   16   18   C3  Car  Car    119.998
  11   17   30  Car   C3   HC     89.999
  11   17   31  Car   C3   HC    179.974
  11   17   32  Car   C3   HC     89.996
  30   17   31   HC   C3   HC     90.000
  30   17   32   HC   C3   HC    179.974
  31   17   32   HC   C3   HC     90.005
  16   18   20  Car  Car  Car    119.998
  16   18   21  Car  Car   C3    120.001
  20   18   21  Car  Car   C3    120.001
   3   19    4   O3   C2   O2    120.001
   3   19   13   O3   C2  Car    120.001
   4   19   13   O2   C2  Car    119.999
  18   20   22  Car  Car  Car    119.998
  18   20   33  Car  Car   HC    120.002
  22   20   33  Car  Car   HC    120.000
  18   21   34  Car   C3   HC     89.996
  18   21   35  Car   C3   HC    179.974
  18   21   36  Car   C3   HC     89.999
  34   21   35   HC   C3   HC     90.005
  34   21   36   HC   C3   HC    179.974
  35   21   36   HC   C3   HC     90.000
  20   22   23  Car  Car  Car    120.001
  20   22   37  Car  Car   HC    119.998
  23   22   37  Car  Car   HC    120.001
   7   23   22  Nar  Car  Car    120.001
   7   23   38  Nar  Car   HC    120.002
  22   23   38  Car  Car   HC    119.998
   3   24   39   O3   C3   HC     90.001
   3   24   40   O3   C3   HC    179.974
   3   24   41   O3   C3   HC     90.004
  39   24   40   HC   C3   HC     90.000
  39   24   41   HC   C3   HC    179.974
  40   24   41   HC   C3   HC     89.995


TORSION ANGLES
   2    1   10    5      0.026
   2    1   10    6    179.974
  15    1   10    5    179.974
  15    1   10    6      0.026
   2    1   15   16      0.026
   2    1   15   28    179.974
   2    1   15   29    179.974
  10    1   15   16    179.974
  10    1   15   28      0.026
  10    1   15   29      0.026
  24    3   19    4      0.026
  24    3   19   13    179.974
  19    3   24   39      0.026
  19    3   24   40    179.974
  19    3   24   41    179.974
  10    5    8    9      0.026
  10    5    8   12    179.974
  25    5    8    9    179.974
  25    5    8   12      0.026
   8    5   10    1    179.974
   8    5   10    6      0.026
  25    5   10    1      0.026
  25    5   10    6    179.974
  10    6    9    8      0.026
  10    6    9   14    179.974
   9    6   10    1    179.974
   9    6   10    5      0.026
  23    7   16   15    179.974
  23    7   16   18      0.026
  16    7   23   22      0.026
  16    7   23   38    179.974
   5    8    9    6      0.026
   5    8    9   14    179.974
  12    8    9    6    179.974
  12    8    9   14      0.026
   5    8   12   11    179.974
   5    8   12   26      0.026
   9    8   12   11      0.026
   9    8   12   26    179.974
   6    9   14   13    179.974
   6    9   14   27      0.026
   8    9   14   13      0.026
   8    9   14   27    179.974
  13   11   12    8      0.026
  13   11   12   26    179.974
  17   11   12    8    179.974
  17   11   12   26      0.026
  12   11   13   14      0.026
  12   11   13   19    179.974
  17   11   13   14    179.974
  17   11   13   19      0.026
  12   11   17   30      0.026
  12   11   17   31      0.026
  12   11   17   32    179.974
  13   11   17   30    179.974
  13   11   17   31    179.974
  13   11   17   32      0.026
  11   13   14    9      0.026
  11   13   14   27    179.974
  19   13   14    9    179.974
  19   13   14   27      0.026
  11   13   19    3    179.974
  11   13   19    4      0.026
  14   13   19    3      0.026
  14   13   19    4    179.974
   1   15   16    7    179.974
   1   15   16   18      0.026
  28   15   16    7      0.026
  28   15   16   18    179.974
  29   15   16    7      0.026
  29   15   16   18    179.974
   7   16   18   20      0.026
   7   16   18   21    179.974
  15   16   18   20    179.974
  15   16   18   21      0.026
  16   18   20   22      0.026
  16   18   20   33    179.974
  21   18   20   22    179.974
  21   18   20   33      0.026
  16   18   21   34    179.974
  16   18   21   35      0.026
  16   18   21   36      0.026
  20   18   21   34      0.026
  20   18   21   35    179.974
  20   18   21   36    179.974
  18   20   22   23      0.026
  18   20   22   37    179.974
  33   20   22   23    179.974
  33   20   22   37      0.026
  20   22   23    7      0.026
  20   22   23   38    179.974
  37   22   23    7    179.974
  37   22   23   38      0.026