
 633283-39-3

 39 41  0  0  0  0  0  0  0  0999 V2000
    1.6811   -3.1715    1.4486 C   0  0  0  0  0
    2.9906   -2.7405    0.8493 C   0  0  0  0  0
    3.9589   -3.7202    0.5699 C   0  0  0  0  0
    5.1782   -3.3623    0.0084 C   0  0  0  0  0
    5.5169   -2.0993   -0.3036 N   0  0  0  0  0
    4.5780   -1.1738   -0.0228 C   0  0  0  0  0
    3.3246   -1.3903    0.5440 C   0  0  0  0  0
    2.6323   -0.1306    0.6822 C   0  0  0  0  0
    3.3559    0.9547    0.2137 C   0  0  0  0  0
    4.8836    0.4595   -0.3769 S   0  0  0  0  0
    2.9524    2.3575    0.1950 C   0  0  0  0  0
    1.8573    2.7471    0.6027 O   0  0  0  0  0
    3.8758    3.2486   -0.3103 N   0  0  0  0  0
    3.5634    4.6419   -0.5041 C   0  0  0  0  0
    4.8211    5.4693   -0.5260 C   0  0  0  0  0
    5.4779    5.7468   -1.7336 C   0  0  0  0  0
    6.6575    6.4955   -1.7402 C   0  0  0  0  0
    7.1890    6.9632   -0.5399 C   0  0  0  0  0
    6.5545    6.6848    0.6683 C   0  0  0  0  0
    5.3762    5.9356    0.6755 C   0  0  0  0  0
    8.6408    7.8866   -0.5497 Cl  0  0  0  0  0
    1.3927    0.0053    1.2094 N   0  0  0  0  0
    6.1920   -4.4277   -0.2956 C   0  0  0  0  0
    1.5939   -4.2624    1.4902 H   0  0  0  0  0
    0.8470   -2.8021    0.8442 H   0  0  0  0  0
    1.5929   -2.7893    2.4702 H   0  0  0  0  0
    3.7568   -4.7661    0.7872 H   0  0  0  0  0
    4.7295    2.8787   -0.7087 H   0  0  0  0  0
    2.8876    4.9941    0.2838 H   0  0  0  0  0
    3.0218    4.7349   -1.4526 H   0  0  0  0  0
    5.0748    5.3833   -2.6765 H   0  0  0  0  0
    7.1563    6.7088   -2.6818 H   0  0  0  0  0
    6.9707    7.0441    1.6056 H   0  0  0  0  0
    4.8906    5.7146    1.6246 H   0  0  0  0  0
    0.9398   -0.7092    1.7653 H   0  0  0  0  0
    0.9967    0.9396    1.3500 H   0  0  0  0  0
    6.4280   -4.9971    0.6089 H   0  0  0  0  0
    7.1213   -3.9869   -0.6709 H   0  0  0  0  0
    5.8040   -5.1091   -1.0595 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 22  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 14 30  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 17 18  2  0  0  0
 17 32  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 33  1  0  0  0
 20 34  1  0  0  0
 22 35  1  0  0  0
 22 36  1  0  0  0
 23 37  1  0  0  0
 23 38  1  0  0  0
 23 39  1  0  0  0
M  END

>  <Chemical Name>
633283-39-3

>  <PubChem CID>
714286

>  <Formula>
C17H16ClN3OS

>  <Molecular Weight>
345.845000

>  <IUPAC Name>
3-amino-N-[(4-chlorophenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=NC2=C1C(=C(S2)C(=O)NCC3=CC=C(C=C3)Cl)N)C

>  <Isomeric SMILES>
CC1=CC(=NC2=C1C(=C(S2)C(=O)NCC3=CC=C(C=C3)Cl)N)C

>  <InChI Std. ID>
InChI=1S/C17H16ClN3OS/c1-9-7-10(2)21-17-13(9)14(19)15(23-17)16(22)20-8-11-3-5-12(18)6-4-11/h3-7H,8,19H2,1-2H3,(H,20,22)

>  <InChI Key>
FPRULFHDSFKYBV-UHFFFAOYSA-N

