
 VU0402476-1

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.6607   -0.2527   -0.5066 C   0  0  0  0  0
    2.0874   -0.3559   -0.0450 C   0  0  0  0  0
    2.6581   -1.6324    0.1010 C   0  0  0  0  0
    3.9744   -1.7697    0.5239 C   0  0  0  0  0
    4.7810   -0.7323    0.8051 N   0  0  0  0  0
    4.2158    0.4825    0.6612 C   0  0  0  0  0
    2.9118    0.7642    0.2610 C   0  0  0  0  0
    2.7080    2.1943    0.2481 C   0  0  0  0  0
    3.8328    2.9174    0.6117 C   0  0  0  0  0
    5.1371    1.8724    0.9804 S   0  0  0  0  0
    3.9751    4.3657    0.7162 C   0  0  0  0  0
    3.0376    5.1509    0.5612 O   0  0  0  0  0
    5.2415    4.8289    1.0020 N   0  0  0  0  0
    5.5331    6.2379    1.0923 C   0  0  0  0  0
    6.9551    6.4734    1.5035 C   0  0  0  0  0
    7.8542    7.1088    0.6536 C   0  0  0  0  0
    9.1512    7.3417    0.9578 N   0  0  0  0  0
    9.5770    6.9228    2.1685 C   0  0  0  0  0
    8.7652    6.2838    3.0900 C   0  0  0  0  0
    7.4343    6.0592    2.7510 C   0  0  0  0  0
    1.5435    2.7977   -0.0887 N   0  0  0  0  0
    4.5729   -3.1410    0.6515 C   0  0  0  0  0
    0.2481   -1.2322   -0.7705 H   0  0  0  0  0
    0.5955    0.3794   -1.3974 H   0  0  0  0  0
    0.0385    0.1674    0.2895 H   0  0  0  0  0
    2.0723   -2.5214   -0.1197 H   0  0  0  0  0
    5.9999    4.1588    1.0439 H   0  0  0  0  0
    4.8504    6.6983    1.8161 H   0  0  0  0  0
    5.3198    6.6879    0.1156 H   0  0  0  0  0
    7.5537    7.4588   -0.3310 H   0  0  0  0  0
   10.6227    7.1207    2.3855 H   0  0  0  0  0
    9.1597    5.9680    4.0492 H   0  0  0  0  0
    6.7750    5.5601    3.4575 H   0  0  0  0  0
    0.6570    2.3112   -0.1391 H   0  0  0  0  0
    1.4410    3.8103    0.0273 H   0  0  0  0  0
    3.9143   -3.7948    1.2320 H   0  0  0  0  0
    5.5397   -3.0972    1.1637 H   0  0  0  0  0
    4.7280   -3.5749   -0.3410 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4 22  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 21  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 27  1  0  0  0
 14 15  1  0  0  0
 14 28  1  0  0  0
 14 29  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 31  1  0  0  0
 19 20  2  0  0  0
 19 32  1  0  0  0
 20 33  1  0  0  0
 21 34  1  0  0  0
 21 35  1  0  0  0
 22 36  1  0  0  0
 22 37  1  0  0  0
 22 38  1  0  0  0
M  END

>  <Chemical Name>
VU0402476-1

>  <PubChem CID>
20417337

>  <Formula>
C16H16N4OS

>  <Molecular Weight>
312.391000

>  <IUPAC Name>
3-amino-4,6-dimethyl-N-(pyridin-3-ylmethyl)thieno[2,3-b]pyridine-2-carboxamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C16H16N4OS/c1-9-6-10(2)20-16-12(9)13(17)14(22-16)15(21)19-8-11-4-3-5-18-7-11/h3-7H,8,17H2,1-2H3,(H,19,21)

>  <InChI Key>
IWDLUECGHJENQL-UHFFFAOYSA-N

