
 VU0402480-1

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.2508   -0.5773   -3.9325 C   0  0  0  0  0
    5.3960    0.9156   -4.0309 C   0  0  0  0  0
    6.1572    1.4504   -5.0851 C   0  0  0  0  0
    6.3046    2.8255   -5.2182 C   0  0  0  0  0
    5.7465    3.7211   -4.3862 N   0  0  0  0  0
    5.0344    3.1886   -3.3740 C   0  0  0  0  0
    4.8236    1.8383   -3.1098 C   0  0  0  0  0
    4.0411    1.6977   -1.9030 C   0  0  0  0  0
    3.6782    2.9088   -1.3353 C   0  0  0  0  0
    4.2777    4.2198   -2.2570 S   0  0  0  0  0
    2.9296    3.1332   -0.1027 C   0  0  0  0  0
    2.6274    2.2298    0.6786 O   0  0  0  0  0
    2.5818    4.4471    0.1520 N   0  0  0  0  0
    1.8475    4.8468    1.3241 C   0  0  0  0  0
    0.3680    4.9222    1.0579 C   0  0  0  0  0
   -0.2174    6.0857    0.5408 C   0  0  0  0  0
   -1.6029    6.1653    0.3486 C   0  0  0  0  0
   -2.4176    5.0831    0.6812 C   0  0  0  0  0
   -1.8295    3.8995    1.1312 C   0  0  0  0  0
   -0.4491    3.8167    1.3187 C   0  0  0  0  0
   -3.7797    5.0473    0.6106 O   0  0  0  0  0
   -4.4652    6.2880    0.5917 C   0  0  0  0  0
   -4.4339    6.8262   -0.6444 F   0  0  0  0  0
   -5.7581    6.0717    0.9269 F   0  0  0  0  0
   -3.9511    7.1692    1.4765 F   0  0  0  0  0
    3.6906    0.5094   -1.3544 N   0  0  0  0  0
    7.1346    3.3762   -6.3420 C   0  0  0  0  0
    5.6136   -1.0783   -4.8362 H   0  0  0  0  0
    4.1978   -0.8506   -3.8142 H   0  0  0  0  0
    5.8263   -0.9547   -3.0820 H   0  0  0  0  0
    6.6334    0.7895   -5.8050 H   0  0  0  0  0
    2.7744    5.1365   -0.5604 H   0  0  0  0  0
    2.2240    5.8307    1.6267 H   0  0  0  0  0
    2.0534    4.1601    2.1535 H   0  0  0  0  0
    0.4001    6.9488    0.2984 H   0  0  0  0  0
   -2.0099    7.0892   -0.0522 H   0  0  0  0  0
   -2.4507    3.0362    1.3609 H   0  0  0  0  0
   -0.0143    2.8876    1.6846 H   0  0  0  0  0
    4.1698   -0.3556   -1.5748 H   0  0  0  0  0
    3.2578    0.4949   -0.4257 H   0  0  0  0  0
    6.7389    3.0421   -7.3056 H   0  0  0  0  0
    8.1724    3.0420   -6.2418 H   0  0  0  0  0
    7.1274    4.4712   -6.3322 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 27  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 26  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 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 37  1  0  0  0
 20 38  1  0  0  0
 21 22  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 26 39  1  0  0  0
 26 40  1  0  0  0
 27 41  1  0  0  0
 27 42  1  0  0  0
 27 43  1  0  0  0
M  END

>  <Chemical Name>
VU0402480-1

>  <PubChem CID>
44176131

>  <Formula>
C18H16F3N3O2S

>  <Molecular Weight>
395.400000

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

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C18H16F3N3O2S/c1-9-7-10(2)24-17-13(9)14(22)15(27-17)16(25)23-8-11-3-5-12(6-4-11)26-18(19,20)21/h3-7H,8,22H2,1-2H3,(H,23,25)

>  <InChI Key>
MJVWPSGVRPHCIG-UHFFFAOYSA-N

