Sign In Join Free

Products Information

methyl 6,7-dihydro-4-hydroxy-7-isopropyl-6-oxothieno[2,3-b]pyridine-5-carboxylate
methyl 6,7-dihydro-4-hydroxy-7-isopropyl-6-oxothieno[2,3-b]pyridine-5-carboxylate
ID: BP-12048
Supplier:BroadPharm

Get a quote


SMILES:c12c(c(c(c(=O)n1C(C)C)C(=O)OC)O)ccs2	
FORMULA: C12H13NO4S
MASS: 267.3009
EXACT MASS: 267.0565289
INTERATOMIC DISTANCES

              C   1      C   2      C   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.6548     0.0000 
   C   3    0.8275     1.4350     0.0000 
   N   4    0.8220     1.4295     1.4277     0.0000 
   C   5    1.4310     0.8262     1.6542     0.8257     0.0000 
   C   6    1.4359     0.8320     0.8291     1.6537     1.4365     0.0000 
   C   7    2.4807     0.8259     2.1891     2.1857     1.4326     1.4336 
   S   8    0.8201     2.4635     1.3348     1.4995     2.2245     2.1187 
   C   9    1.3360     2.2349     0.8250     2.1131     2.4667     1.5108 
   O  10    2.1866     1.4305     2.4812     1.4337     0.8270     2.1917 
   C  11    1.3292     2.7318     1.3326     2.1401     2.7270     2.1508 
   C  12    1.4277     2.1840     2.1841     0.8275     1.4286     2.4812 
   O  13    2.9772     1.4277     2.4777     2.8571     2.1839     1.6486 
   O  14    2.1880     1.4368     1.4318     2.4772     2.1900     0.8235 
   O  15    2.9839     1.4323     2.8673     2.4836     1.6579     2.1908 
   C  16    2.1802     2.4747     2.8583     1.4306     1.6485     2.9800 
   C  17    1.6458     2.8572     2.4733     1.4278     2.1803     2.9779 
   C  18    3.7318     2.1068     3.5108     3.2850     2.4613     2.7534 

              C   7      S   8      C   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   S   8    3.2880     0.0000 
   C   9    2.9397     1.3374     0.0000 
   O  10    1.6537     2.9298     3.2921     0.0000 
   C  11    3.5144     0.8234     0.8262     3.5098     0.0000 
   C  12    2.8612     1.7852     2.7598     1.6517     2.5726     0.0000 
   O  13    0.8235     3.7338     3.0935     2.4772     3.7928     3.5966 
   O  14    1.6582     2.7631     1.7960     2.8673     2.5838     3.3047 
   O  15    0.8262     3.8035     3.6613     1.4368     4.1533     2.9829 
   C  16    2.9773     2.6073     3.5133     1.4294     3.3869     0.8230 
   C  17    3.5972     1.5921     2.8371     2.4746     2.4115     0.8230 
   C  18    1.3243     4.5506     4.2625     2.2308     4.8307     3.7999 

              O  13      O  14      O  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    1.4337     0.0000 
   O  15    1.4280     2.4844     0.0000 
   C  16    3.7810     3.7852     2.8662     0.0000 
   C  17    4.2849     3.7821     3.7867     1.4259     0.0000 
   C  18    1.4823     2.8357     0.8171     3.6555     4.6034     0.0000 




ATOMIC CHARGES
   C   1    0.0956190943
   C   2    0.1703347647
   C   3    0.0619169935
   N   4   -0.2917697644
   C   5    0.2705904819
   C   6    0.2083925625
   C   7    0.3491919775
   S   8   -0.0690816531
   C   9    0.0121740771
   O  10   -0.2666221541
   C  11    0.0369951010
   C  12    0.0889741637
   O  13   -0.2446036809
   O  14   -0.2861152382
   O  15   -0.4411483660
   C  16    0.0245988512
   C  17    0.0245988512
   C  18    0.2559539381


BOND ANGLES
   3    1    4  Car  Car  Nar    119.882
   3    1    8  Car  Car   S2    108.221
   4    1    8  Nar  Car   S2    131.897
   5    2    7  Car  Car   C2    120.253
   5    2    6  Car  Car  Car    120.050
   6    2    7  Car  Car   C2    119.696
   1    3    6  Car  Car  Car    120.166
   1    3    9  Car  Car  Car    107.890
   6    3    9  Car  Car  Car    131.945
   1    4    5  Car  Nar  Car    120.559
   1    4   12  Car  Nar   C3    119.882
   5    4   12  Car  Nar   C3    119.559
   2    5    4  Car  Car  Nar    119.836
   2    5   10  Car  Car   O2    119.829
   4    5   10  Nar  Car   O2    120.335
   3    6   14  Car  Car   O3    120.076
   2    6    3  Car  Car  Car    119.507
   2    6   14  Car  Car   O3    120.417
   2    7   13  Car   C2   O2    119.893
   2    7   15  Car   C2   O3    120.204
  13    7   15   O2   C2   O3    119.903
   1    8   11  Car   S2  Car    107.950
   3    9   11  Car  Car  Car    107.613
   8   11    9   S2  Car  Car    108.326
   4   12   16  Nar   C3   C3    120.166
   4   12   17  Nar   C3   C3    119.779
  16   12   17   C3   C3   C3    120.054
   7   15   18   C2   O3   C3    107.380


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