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1H-thieno[3,2-d]pyrimidin-4-one
1H-thieno[3,2-d]pyrimidin-4-one ID: AN-9035
CAS:16234-10-9
Supplier:AN PharmaTech Co Ltd

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SMILES:s1c2c([nH]cnc2=O)cc1	2760611
FORMULA: C6H4N2OS
MASS: 152.1738
EXACT MASS: 152.0044338
INTERATOMIC DISTANCES

              S   1      O   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    2.1710     0.0000 
   N   3    2.5576     3.0000     0.0000 
   N   4    2.6956     1.7320     1.7320     0.0000 
   C   5    1.6117     2.6457     1.0000     2.0000     0.0000 
   C   6    0.9941     1.7320     1.7320     1.7320     1.0000     0.0000 
   C   7    1.6094     3.3393     1.8228     2.9792     0.9941     1.6117 
   C   8    1.8228     1.0000     2.0000     1.0000     1.7320     1.0000 
   C   9    0.9940     3.1210     2.5962     3.3000     1.6095     1.6095 
   C  10    2.9792     2.6457     1.0000     1.0000     1.7320     2.0000 
   H  11    2.2071     3.9419     2.0432     3.4394     1.4479     2.2101 
   H  12    3.0271     3.6200     0.6200     2.2901     1.4158     2.2901 
   H  13    1.4478     3.6188     3.1774     3.9140     2.2073     2.2073 
   H  14    3.5979     3.1407     1.4157     1.4158     2.2900     2.6199 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.5576     0.0000 
   C   9    0.9940     2.5962     0.0000 
   C  10    2.6956     1.7320     3.3000     0.0000 
   H  11    0.6200     3.1226     1.4478     3.0069     0.0000 
   H  12    1.9872     2.6200     2.8922     1.4158     2.0176     0.0000 
   H  13    1.4478     3.1774     0.6200     3.9140     1.7220     3.4235 
   H  14    3.2152     2.2900     3.8842     0.6200     3.4575     1.6199 

              H  13      H  14
              ----------------------
   H  13    0.0000 
   H  14    4.4924     0.0000 



ATOMIC CHARGES
   S   1   -0.0897896951
   O   2   -0.2645633572
   N   3   -0.3449420939
   N   4   -0.1985897228
   C   5    0.0599771823
   C   6    0.1016937654
   C   7   -0.0305318164
   C   8    0.2873016910
   C   9   -0.0215877919
   C  10    0.0977063120
   H  11    0.0643542522
   H  12    0.1667734972
   H  13    0.0694075474
   H  14    0.1027902296


BOND ANGLES
   6    1    9  Car   S2  Car    108.103
   5    3   10  Car  Nar  Car    119.999
   5    3   12  Car  Nar   HC    120.001
  10    3   12  Car  Nar   HC    120.001
   8    4   10  Car  Nar  Car    120.001
   3    5    6  Nar  Car  Car    120.001
   3    5    7  Nar  Car  Car    132.151
   6    5    7  Car  Car  Car    107.848
   1    6    5   S2  Car  Car    107.848
   1    6    8   S2  Car  Car    132.151
   5    6    8  Car  Car  Car    120.001
   5    7    9  Car  Car  Car    108.103
   5    7   11  Car  Car   HC    125.947
   9    7   11  Car  Car   HC    125.950
   2    8    4   O2  Car  Nar    120.001
   2    8    6   O2  Car  Car    120.001
   4    8    6  Nar  Car  Car    119.999
   1    9    7   S2  Car  Car    108.098
   1    9   13   S2  Car   HC    125.951
   7    9   13  Car  Car   HC    125.951
   3   10    4  Nar  Car  Nar    120.001
   3   10   14  Nar  Car   HC    119.998
   4   10   14  Nar  Car   HC    120.002


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