
 MLS000705563

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.3825   -0.5338    1.4827 C   0  0  0  0  0
    2.6505   -0.0405    0.0689 C   0  0  0  0  0
    3.1261    1.3809    0.0567 C   0  0  0  0  0
    2.3703    2.5340   -0.0272 C   0  0  0  0  0
    3.1825    3.7043   -0.0161 C   0  0  0  0  0
    4.5276    3.4162    0.0761 C   0  0  0  0  0
    4.8030    1.7342    0.1468 S   0  0  0  0  0
    5.5522    4.3103    0.1074 N   0  0  0  0  0
    5.1824    5.5559    0.0392 C   0  0  0  0  0
    3.8587    5.9590   -0.0554 N   0  0  0  0  0
    2.7908    5.0949   -0.0886 C   0  0  0  0  0
    1.6288    5.4760   -0.1725 O   0  0  0  0  0
    6.1619    6.6794    0.0551 C   0  0  0  0  0
    7.5248    6.4318    0.1533 C   0  0  0  0  0
    8.3882    7.5230    0.1588 C   0  0  0  0  0
    7.8642    8.8089    0.0665 C   0  0  0  0  0
    6.4886    8.9585   -0.0275 C   0  0  0  0  0
    5.6179    7.9255   -0.0353 N   0  0  0  0  0
    2.0194   -1.5662    1.4607 H   0  0  0  0  0
    1.6258    0.0817    1.9811 H   0  0  0  0  0
    3.2916   -0.5076    2.0929 H   0  0  0  0  0
    1.7280   -0.1179   -0.5195 H   0  0  0  0  0
    3.3832   -0.6966   -0.4163 H   0  0  0  0  0
    1.2883    2.5441   -0.0947 H   0  0  0  0  0
    3.6654    6.9520   -0.1046 H   0  0  0  0  0
    7.9076    5.4188    0.2232 H   0  0  0  0  0
    9.4617    7.3703    0.2338 H   0  0  0  0  0
    8.5152    9.6770    0.0675 H   0  0  0  0  0
    6.0405    9.9460   -0.1015 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  7  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 15 16  2  0  0  0
 15 27  1  0  0  0
 16 17  1  0  0  0
 16 28  1  0  0  0
 17 18  2  0  0  0
 17 29  1  0  0  0
M  END

>  <Chemical Name>
MLS000705563

>  <PubChem CID>
852940

>  <Formula>
C13H11N3OS

>  <Molecular Weight>
257.311000

>  <IUPAC Name>
6-ethyl-2-pyridin-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=CC2=C(S1)N=C(NC2=O)C3=CC=CC=N3

>  <Isomeric SMILES>
CCC1=CC2=C(S1)N=C(NC2=O)C3=CC=CC=N3

>  <InChI Std. ID>
InChI=1S/C13H11N3OS/c1-2-8-7-9-12(17)15-11(16-13(9)18-8)10-5-3-4-6-14-10/h3-7H,2H2,1H3,(H,15,16,17)

>  <InChI Key>
CREYUURVAPLCCE-UHFFFAOYSA-N

