
 VU0402479-1

 39 41  0  0  0  0  0  0  0  0999 V2000
    1.5665   -2.6648   -1.8399 C   0  0  0  0  0
    2.7147   -2.7858   -0.8769 C   0  0  0  0  0
    3.1427   -4.0696   -0.4973 C   0  0  0  0  0
    4.2045   -4.2237    0.3855 C   0  0  0  0  0
    4.8734   -3.1965    0.9378 N   0  0  0  0  0
    4.4522   -1.9738    0.5575 C   0  0  0  0  0
    3.4152   -1.6768   -0.3235 C   0  0  0  0  0
    3.2951   -0.2452   -0.4634 C   0  0  0  0  0
    4.2146    0.4659    0.2919 C   0  0  0  0  0
    5.2226   -0.5922    1.1802 S   0  0  0  0  0
    4.3722    1.9151    0.3706 C   0  0  0  0  0
    3.6246    2.7026   -0.2093 O   0  0  0  0  0
    5.4282    2.3750    1.1297 N   0  0  0  0  0
    5.6370    3.7820    1.3622 C   0  0  0  0  0
    7.0755    4.0615    1.7054 C   0  0  0  0  0
    8.0139    4.2745    0.6842 C   0  0  0  0  0
    9.3529    4.5256    0.9918 C   0  0  0  0  0
    9.7612    4.5542    2.3232 C   0  0  0  0  0
    8.8449    4.3284    3.3486 C   0  0  0  0  0
    7.5053    4.0787    3.0399 C   0  0  0  0  0
   11.5716    4.8998    2.7415 Br  0  0  0  0  0
    2.3850    0.3719   -1.2521 N   0  0  0  0  0
    4.6313   -5.6042    0.7951 C   0  0  0  0  0
    1.1168   -3.6389   -2.0595 H   0  0  0  0  0
    1.9148   -2.2372   -2.7850 H   0  0  0  0  0
    0.7810   -2.0320   -1.4164 H   0  0  0  0  0
    2.6440   -4.9512   -0.8932 H   0  0  0  0  0
    5.9738    1.7035    1.6539 H   0  0  0  0  0
    4.9766    4.0879    2.1817 H   0  0  0  0  0
    5.3377    4.3614    0.4811 H   0  0  0  0  0
    7.7030    4.2480   -0.3588 H   0  0  0  0  0
   10.0647    4.6962    0.1883 H   0  0  0  0  0
    9.1620    4.3455    4.3880 H   0  0  0  0  0
    6.7985    3.9022    3.8485 H   0  0  0  0  0
    1.8304   -0.0990   -1.9557 H   0  0  0  0  0
    2.3947    1.3914   -1.3514 H   0  0  0  0  0
    3.8967   -6.0333    1.4829 H   0  0  0  0  0
    5.6029   -5.5770    1.2981 H   0  0  0  0  0
    4.7253   -6.2533   -0.0813 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>
VU0402479-1

>  <PubChem CID>
44176130

>  <Formula>
C17H16BrN3OS

>  <Molecular Weight>
390.299000

>  <IUPAC Name>
3-amino-N-[(4-bromophenyl)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)Br)N)C

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

>  <InChI Std. ID>
InChI=1S/C17H16BrN3OS/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>
CPMIRWQTHZKZHM-UHFFFAOYSA-N

