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ethyl 2-(acetylamino)-4-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-(acetylamino)-4-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate ID: BBC/410
Supplier:Aronis

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SMILES:c1(c(sc2c1C(=O)CCC2)NC(=O)C)C(=O)OCC	
FORMULA: C13H15NO4S
MASS: 281.3275
EXACT MASS: 281.0721790
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      S   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3166     0.0000 
   C   3    1.3295     2.1441     0.0000 
   C   4    2.1462     2.1490     1.3250     0.0000 
   S   5    2.1416     1.3344     2.1401     1.3203     0.0000 
   N   6    2.3646     1.3333     3.4387     3.4402     2.3760     0.0000 
   C   7    1.3375     2.3639     2.3747     3.4424     3.4399     2.8909 
   C   8    2.4263     3.4564     1.3335     2.3112     3.4059     4.7154 
   C   9    3.5503     2.3050     4.4231     4.0639     2.7799     1.3293 
   O  10    2.3072     3.5494     2.7798     4.0679     4.4237     4.2128 
   O  11    2.8880     4.1489     2.3106     3.5248     4.4437     5.2432 
   O  12    3.9821     2.6706     4.4955     3.7553     2.4544     2.3085 
   C  13    3.4059     3.4676     2.2962     1.3344     2.4308     4.7260 
   O  14    2.3092     2.7740     3.5639     4.4319     4.0719     2.6449 
   C  15    3.5785     4.3847     2.2917     2.6544     3.9544     5.7065 
   C  16    3.9617     4.3923     2.6514     2.3000     3.5798     5.7133 
   C  17    4.6693     3.5260     5.6697     5.3942     4.1171     2.3066 
   C  18    2.6628     2.4430     3.9878     4.4968     3.7575     1.6993 
   C  19    3.9974     3.6624     5.3216     5.7765     4.9204     2.6178 

              C   7      C   8      C   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.9944     0.0000 
   C   9    4.2148     5.7498     0.0000 
   O  10    1.3271     2.7700     5.5319     0.0000 
   O  11    2.8339     1.3291     6.4322     2.0332     0.0000 
   O  12    4.9494     5.8116     1.3283     6.1998     6.7206     0.0000 
   C  13    4.6335     2.6625     5.1996     5.0388     3.9916     4.6457 
   O  14    1.3305     4.3170     3.9142     2.3034     4.1167     4.9396 
   C  15    4.3046     1.3263     6.5848     4.0635     2.3065     6.4052 
   C  16    4.9818     2.3102     6.3537     5.0411     3.5274     5.9117 
   C  17    5.0853     6.9790     1.3375     6.4092     7.5497     2.3046 
   C  18    2.3048     5.0225     2.7851     3.5183     5.1137     3.9651 
   C  19    3.5247     6.3450     3.2611     4.6121     6.3585     4.5773 

              C  13      O  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    5.7138     0.0000 
   C  15    2.2921     5.6170     0.0000 
   C  16    1.3158     6.2125     1.3334     0.0000 
   C  17    6.5366     4.4648     7.8785     7.6879     0.0000 
   C  18    5.8310     1.3303     6.2336     6.5787     3.1607     0.0000 
   C  19    7.1094     2.3087     7.5665     7.9013     3.0619     1.3345 

              C  19
              -----------
   C  19    0.0000 



ATOMIC CHARGES
   C   1    0.0999512398
   C   2    0.1087431702
   C   3    0.0447283734
   C   4    0.0114858132
   S   5   -0.0745024979
   N   6   -0.1723883838
   C   7    0.3430863357
   C   8    0.1734860332
   C   9    0.2465243409
   O  10   -0.2448269752
   O  11   -0.2913288400
   O  12   -0.2729553848
   C  13    0.0335415025
   O  14   -0.4453910407
   C  15    0.0695277426
   C  16    0.0133279739
   C  17    0.0968140513
   C  18    0.2088945620
   C  19    0.0512819838


BOND ANGLES
   2    1    3  Car  Car  Car    108.245
   2    1    7  Car  Car   C2    125.907
   3    1    7  Car  Car   C2    125.847
   1    2    5  Car  Car   S2    107.766
   1    2    6  Car  Car  Nam    126.326
   5    2    6   S2  Car  Nam    125.907
   1    3    4  Car  Car  Car    107.903
   1    3    8  Car  Car   C2    131.327
   4    3    8  Car  Car   C2    120.770
   3    4   13  Car  Car   C3    119.409
   3    4    5  Car  Car   S2    107.994
   5    4   13   S2  Car   C3    132.597
   2    5    4  Car   S2  Car    108.092
   2    6    9  Car  Nam   C2    119.922
   1    7   10  Car   C2   O2    119.961
   1    7   14  Car   C2   O3    119.884
  10    7   14   O2   C2   O3    120.155
   3    8   11  Car   C2   O2    120.411
   3    8   15  Car   C2   C3    118.996
  11    8   15   O2   C2   C3    120.593
   6    9   12  Nam   C2   O2    120.600
   6    9   17  Nam   C2   C3    119.747
  12    9   17   O2   C2   C3    119.653
   4   13   16  Car   C3   C3    120.423
   7   14   18   C2   O3   C3    120.036
   8   15   16   C2   C3   C3    120.593
  13   16   15   C3   C3   C3    119.809
  14   18   19   O3   C3   C3    120.074


TORSION ANGLES
   5    2    1    3      0.026
   5    2    1    7    179.974
   6    2    1    3    179.974
   6    2    1    7      0.026
   4    3    1    2      0.026
   4    3    1    7    179.974
   8    3    1    2    179.974
   8    3    1    7      0.026
  13    4    3    1    179.974
  13    4    3    8      0.026
   5    4    3    1      0.026
   5    4    3    8    179.974
   4    5    2    1      0.026
   4    5    2    6    179.974
   9    6    2    1    179.974
   9    6    2    5      0.026
  10    7    1    2    179.974
  10    7    1    3      0.026
  14    7    1    2      0.026
  14    7    1    3    179.974
  11    8    3    1      0.026
  11    8    3    4    179.974
  15    8    3    1    179.974
  15    8    3    4      0.026
  12    9    6    2      0.026
  17    9    6    2    179.974
  16   13    4    3      0.026
  16   13    4    5    179.974
  18   14    7    1      0.026
  18   14    7   10    179.974
  16   15    8    3      0.026
  16   15    8   11    179.974
  13   16   15    8      0.026
  19   18   14    7    179.974
   2    5    4    3      0.026
   2    5    4   13    179.974
  15   16   13    4      0.026