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2,4-dichloro-6-ethylthieno[2,3-d]pyrimidine
2,4-dichloro-6-ethylthieno[2,3-d]pyrimidine
ID: BP-12050
CAS:87478-74-8
Supplier:BroadPharm

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SMILES:c12c(c(nc(n1)Cl)Cl)cc(s2)CC	
FORMULA: C8H6Cl2N2S
MASS: 233.1176
EXACT MASS: 231.9628746
INTERATOMIC DISTANCES

              C   1      C   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6083     0.0000 
   N   3    0.5831     1.0368     0.0000 
   N   4    1.2063     1.0417     1.0576     0.0000 
   C   5    1.0296     0.5789     1.2000     0.6152     0.0000 
   C   6    1.0417     1.2063     0.6192     0.6083     1.0504     0.0000 
   S   7    0.5944     0.9702     1.0735     1.7908     1.5174     1.6184 
   C   8    0.9837     0.5996     1.5352     1.6203     1.0710     1.7982 
   C   9    0.9869     0.9843     1.5609     2.0018     1.5545     2.0031 
  Cl  10    1.5969     1.0368     1.8166     1.0576     0.6166     1.6104 
  Cl  11    1.5910     1.8073     1.0625     1.0470     1.6028     0.6010 
   C  12    1.5600     1.5583     2.1184     2.5883     2.1137     2.5893 
   C  13    1.8497     2.0125     2.3391     2.9939     2.5887     2.8870 

              S   7      C   8      C   9     Cl  10     Cl  11      C  12
              ------------------------------------------------------------------
   S   7    0.0000 
   C   8    0.9833     0.0000 
   C   9    0.6125     0.6191     0.0000 
  Cl  10    2.0034     1.2828     1.8779     0.0000 
  Cl  11    2.1326     2.3984     2.5729     2.1045     0.0000 
   C  12    1.0789     1.0827     0.5917     2.3617     3.1510     0.0000 
   C  13    1.2712     1.6274     1.0398     2.9075     3.4011     0.6052 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1    0.1151661301
   C   2    0.0525829140
   N   3   -0.2100565758
   N   4   -0.2050972122
   C   5    0.1427049233
   C   6    0.2251089990
   S   7   -0.0722140316
   C   8    0.0065951684
   C   9    0.0087915094
  Cl  10   -0.0611836969
  Cl  11   -0.0409828499
   C  12    0.0330094943
   C  13    0.0055752280


BOND ANGLES
   2    1    3  Car  Car  Nar    120.964
   2    1    7  Car  Car   S2    107.548
   3    1    7  Nar  Car   S2    131.488
   1    2    5  Car  Car  Car    120.259
   1    2    8  Car  Car  Car    109.060
   5    2    8  Car  Car  Car    130.680
   1    3    6  Car  Nar  Car    120.058
   5    4    6  Car  Nar  Car    118.302
   2    5   10  Car  Car   Cl    120.259
   2    5    4  Car  Car  Nar    121.439
   4    5   10  Nar  Car   Cl    118.302
   3    6    4  Nar  Car  Nar    118.978
   4    6   11  Nar  Car   Cl    119.944
   3    6   11  Nar  Car   Cl    121.078
   1    7    9  Car   S2  Car    109.709
   2    8    9  Car  Car  Car    107.732
   7    9   12   S2  Car   C3    127.257
   7    9    8   S2  Car  Car    105.951
   8    9   12  Car  Car   C3    126.792
   9   12   13  Car   C3   C3    120.624


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