
 VU0402481-1

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.4682   -0.4356   -0.4775 C   0  0  0  0  0
    1.9397   -0.5132   -0.1812 C   0  0  0  0  0
    2.5321   -1.7798   -0.0395 C   0  0  0  0  0
    3.8879   -1.8939    0.2407 C   0  0  0  0  0
    4.7143   -0.8428    0.3805 N   0  0  0  0  0
    4.1272    0.3632    0.2452 C   0  0  0  0  0
    2.7848    0.6221   -0.0215 C   0  0  0  0  0
    2.5689    2.0488   -0.0749 C   0  0  0  0  0
    3.7174    2.7935    0.1462 C   0  0  0  0  0
    5.0654    1.7713    0.4042 S   0  0  0  0  0
    3.8454    4.2473    0.1933 C   0  0  0  0  0
    2.8872    5.0090    0.0500 O   0  0  0  0  0
    5.1123    4.7381    0.4278 N   0  0  0  0  0
    5.3940    6.1422    0.5994 C   0  0  0  0  0
    6.3524    6.6332   -0.4460 C   0  0  0  0  0
    7.7324    6.6054   -0.2188 C   0  0  0  0  0
    8.6373    7.0539   -1.1792 C   0  0  0  0  0
    8.1633    7.5363   -2.3977 C   0  0  0  0  0
    6.7929    7.5549   -2.6387 C   0  0  0  0  0
    5.8866    7.1048   -1.6815 C   0  0  0  0  0
    6.3382    8.0153   -3.8114 F   0  0  0  0  0
    8.2062    6.1373    0.9445 F   0  0  0  0  0
    1.3707    2.6318   -0.3109 N   0  0  0  0  0
    4.5038   -3.2575    0.3701 C   0  0  0  0  0
    0.0355   -1.4273   -0.6470 H   0  0  0  0  0
    0.2939    0.1547   -1.3823 H   0  0  0  0  0
   -0.0604    0.0188    0.3663 H   0  0  0  0  0
    1.9312   -2.6793   -0.1486 H   0  0  0  0  0
    5.8680    4.0763    0.5524 H   0  0  0  0  0
    5.8205    6.2683    1.6009 H   0  0  0  0  0
    4.4742    6.7375    0.5757 H   0  0  0  0  0
    9.7020    7.0230   -0.9709 H   0  0  0  0  0
    8.8487    7.8931   -3.1601 H   0  0  0  0  0
    4.8230    7.1273   -1.9058 H   0  0  0  0  0
    0.4871    2.1394   -0.2910 H   0  0  0  0  0
    1.2730    3.6497   -0.2488 H   0  0  0  0  0
    3.9149   -3.8815    1.0502 H   0  0  0  0  0
    5.5201   -3.1892    0.7721 H   0  0  0  0  0
    4.5523   -3.7409   -0.6106 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 24  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 23  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 29  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 22  1  0  0  0
 17 18  2  0  0  0
 17 32  1  0  0  0
 18 19  1  0  0  0
 18 33  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 34  1  0  0  0
 23 35  1  0  0  0
 23 36  1  0  0  0
 24 37  1  0  0  0
 24 38  1  0  0  0
 24 39  1  0  0  0
M  END

>  <Chemical Name>
VU0402481-1

>  <PubChem CID>
44176132

>  <Formula>
C17H15F2N3OS

>  <Molecular Weight>
347.384000

>  <IUPAC Name>
3-amino-N-[(2,5-difluorophenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C17H15F2N3OS/c1-8-5-9(2)22-17-13(8)14(20)15(24-17)16(23)21-7-10-6-11(18)3-4-12(10)19/h3-6H,7,20H2,1-2H3,(H,21,23)

>  <InChI Key>
DOMRFXCFPRIYBL-UHFFFAOYSA-N

