Sign In Join Free

Products Information

ethyl 3-amino-6,7-dihydro-5H-cyclopenta[b]thieno[3,2-e]pyridine-2-carboxylate

ethyl 3-amino-6,7-dihydro-5H-cyclopenta[b]thieno[3,2-e]pyridine-2-carboxylate ID: BBC/487
Supplier:Aronis

Get a quote


SMILES:s1c2nc3c(CCC3)cc2c(N)c1C(=O)OCC	754000
FORMULA: C13H14N2O2S
MASS: 262.3275
EXACT MASS: 262.0775987
INTERATOMIC DISTANCES

              S   1      O   2      O   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    2.0845     0.0000 
   O   3    2.6707     1.7320     0.0000 
   N   4    1.8227     3.8982     4.3197     0.0000 
   N   5    2.5788     3.1646     1.9835     3.4782     0.0000 
   C   6    3.9658     5.9476     5.7084     2.5576     4.0483     0.0000 
   C   7    4.2844     6.3511     6.3511     2.5962     4.8477     0.9941 
   C   8    2.9792     4.9540     4.7759     1.7321     3.2418     0.9941 
   C   9    3.6245     5.7084     5.9475     1.8227     4.6945     1.6095 
   C  10    2.6955     4.7759     4.9539     1.0000     3.7443     1.6118 
   C  11    2.5576     4.3197     3.8982     2.0000     2.2532     1.8227 
   C  12    1.6117     3.3235     3.0518     1.7320     1.7763     2.6956 
   C  13    0.9941     3.0519     3.3235     1.0000     2.5818     2.9792 
   C  14    1.6094     2.6707     2.0845     2.5576     1.0000     3.6245 
   C  15    0.9940     1.7321     1.7321     2.5961     1.7764     4.2843 
   C  16    1.7763     1.0000     1.0000     3.5400     2.1683     5.2699 
   C  17    3.0842     1.0000     2.0000     4.8977     3.8158     6.9131 
   C  18    3.7016     1.7320     3.0000     5.4453     4.7827     7.6415 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.6095     0.0000 
   C   9    0.9942     1.6117     0.0000 
   C  10    1.6095     1.0001     0.9941     0.0000 
   C  11    2.5962     1.0000     2.5576     1.7321     0.0000 
   C  12    3.3000     1.7321     2.9792     2.0000     1.0001     0.0000 
   C  13    3.3000     2.0000     2.6955     1.7320     1.7321     1.0000 
   C  14    4.2844     2.6956     3.9657     2.9792     1.8228     0.9941 
   C  15    4.7917     3.3000     4.2843     3.2999     2.5962     1.6094 
   C  16    5.7918     4.2911     5.2699     4.2911     3.5401     2.5788 
   C  17    7.3430     5.9216     6.7083     5.7735     5.2394     4.2550 
   C  18    7.9819     6.6478     7.2675     6.3819     6.0481     5.0499 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.6117     0.0000 
   C  15    1.6094     0.9941     0.0000 
   C  16    2.5788     1.7763     1.0001     0.0000 
   C  17    4.0464     3.5071     2.6458     1.7320     0.0000 
   C  18    4.6944     4.3906     3.4641     2.6457     1.0000     0.0000 




ATOMIC CHARGES
   S   1   -0.0602020892
   O   2   -0.4450576623
   O   3   -0.2442786708
   N   4   -0.2434265071
   N   5   -0.1272499070
   C   6    0.0279478892
   C   7    0.0109996363
   C   8   -0.0085002442
   C   9    0.0458385085
   C  10    0.0555557591
   C  11    0.0002738693
   C  12    0.0409735494
   C  13    0.1117833989
   C  14    0.1032641670
   C  15    0.1232000327
   C  16    0.3486852566
   C  17    0.2089108015
   C  18    0.0512822124


BOND ANGLES
  13    1   15  Car   S2  Car    108.099
  16    2   17   C2   O3   C3    120.001
  10    4   13  Car  Nar  Car    120.001
   7    6    8   C3   C3  Car    108.101
   6    7    9   C3   C3   C3    108.096
   6    8   10   C3  Car  Car    107.852
   6    8   11   C3  Car  Car    132.150
  10    8   11  Car  Car  Car    119.998
   7    9   10   C3   C3  Car    108.101
   4   10    8  Nar  Car  Car    120.001
   4   10    9  Nar  Car   C3    132.149
   8   10    9  Car  Car   C3    107.849
   8   11   12  Car  Car  Car    119.998
  11   12   13  Car  Car  Car    120.001
  11   12   14  Car  Car  Car    132.147
  13   12   14  Car  Car  Car    107.852
   1   13    4   S2  Car  Nar    132.150
   1   13   12   S2  Car  Car    107.849
   4   13   12  Nar  Car  Car    120.001
   5   14   12  Npl  Car  Car    125.948
   5   14   15  Npl  Car  Car    125.956
  12   14   15  Car  Car  Car    108.096
   1   15   14   S2  Car  Car    108.103
   1   15   16   S2  Car   C2    125.951
  14   15   16  Car  Car   C2    125.945
   2   16    3   O3   C2   O2    120.001
   2   16   15   O3   C2  Car    119.998
   3   16   15   O2   C2  Car    120.001
   2   17   18   O3   C3   C3    120.001


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