
 VU0402477-1

 42 44  0  0  0  0  0  0  0  0999 V2000
   11.0141    3.9365   -2.1193 C   0  0  0  0  0
   10.6060    2.5348   -1.7755 C   0  0  0  0  0
   10.0455    2.2379   -0.5286 C   0  0  0  0  0
    9.6977    0.9244   -0.2012 C   0  0  0  0  0
    9.9156   -0.1184   -1.1097 C   0  0  0  0  0
   10.4906    0.1809   -2.3541 C   0  0  0  0  0
   10.8324    1.4948   -2.6828 C   0  0  0  0  0
    9.5615   -1.5368   -0.7511 C   0  0  0  0  0
    8.5728   -2.0828   -1.6471 N   0  0  0  0  0
    8.1617   -3.3955   -1.5559 C   0  0  0  0  0
    8.6245   -4.1413   -0.6926 O   0  0  0  0  0
    7.1771   -3.8311   -2.5426 C   0  0  0  0  0
    6.6002   -5.0852   -2.6720 C   0  0  0  0  0
    5.6899   -5.1910   -3.7880 C   0  0  0  0  0
    5.6324   -3.9713   -4.4570 C   0  0  0  0  0
    6.6078   -2.7690   -3.7587 S   0  0  0  0  0
    4.9097   -3.6730   -5.5549 N   0  0  0  0  0
    4.1742   -4.6884   -6.0394 C   0  0  0  0  0
    4.1307   -5.9539   -5.4668 C   0  0  0  0  0
    4.8823   -6.2395   -4.3133 C   0  0  0  0  0
    4.8043   -7.6221   -3.7285 C   0  0  0  0  0
    3.3580   -4.4045   -7.2676 C   0  0  0  0  0
    6.8881   -6.0996   -1.8222 N   0  0  0  0  0
   10.5222    4.6661   -1.4668 H   0  0  0  0  0
   10.7316    4.1773   -3.1497 H   0  0  0  0  0
   12.0975    4.0486   -2.0097 H   0  0  0  0  0
    9.8764    3.0282    0.2003 H   0  0  0  0  0
    9.2615    0.7225    0.7746 H   0  0  0  0  0
   10.6819   -0.6133   -3.0742 H   0  0  0  0  0
   11.2816    1.7011   -3.6514 H   0  0  0  0  0
    9.1609   -1.6007    0.2673 H   0  0  0  0  0
   10.4599   -2.1646   -0.7855 H   0  0  0  0  0
    8.1444   -1.4814   -2.3398 H   0  0  0  0  0
    3.5075   -6.7230   -5.9171 H   0  0  0  0  0
    4.0009   -8.2092   -4.1860 H   0  0  0  0  0
    4.5945   -7.5724   -2.6558 H   0  0  0  0  0
    5.7472   -8.1519   -3.8951 H   0  0  0  0  0
    3.6373   -5.0893   -8.0744 H   0  0  0  0  0
    3.5242   -3.3809   -7.6185 H   0  0  0  0  0
    2.2923   -4.5213   -7.0478 H   0  0  0  0  0
    6.6754   -7.0697   -2.0163 H   0  0  0  0  0
    7.6154   -5.9784   -1.1111 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 28  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 23  1  0  0  0
 14 20  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 19 20  2  0  0  0
 19 34  1  0  0  0
 20 21  1  0  0  0
 21 35  1  0  0  0
 21 36  1  0  0  0
 21 37  1  0  0  0
 22 38  1  0  0  0
 22 39  1  0  0  0
 22 40  1  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
M  END

>  <Chemical Name>
VU0402477-1

>  <PubChem CID>
864491

>  <Formula>
C18H19N3OS

>  <Molecular Weight>
325.430000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(C=C1)CNC(=O)C2=C(C3=C(S2)N=C(C=C3C)C)N

>  <Isomeric SMILES>
CC1=CC=C(C=C1)CNC(=O)C2=C(C3=C(S2)N=C(C=C3C)C)N

>  <InChI Std. ID>
InChI=1S/C18H19N3OS/c1-10-4-6-13(7-5-10)9-20-17(22)16-15(19)14-11(2)8-12(3)21-18(14)23-16/h4-8H,9,19H2,1-3H3,(H,20,22)

>  <InChI Key>
HMWVMJQMUBSSRH-UHFFFAOYSA-N

