
 A-131701

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M  END

>  <Chemical Name>
A-131701

>  <PubChem CID>
10527469

>  <Formula>
C24H24N4O3S

>  <Molecular Weight>
448.541000

>  <IUPAC Name>
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-pyrido[3,4]thieno[1,3-b]pyrimidine-2,4-dione

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC2=C1CCC3C2CN(C3)CCN4C(=O)C5=C(C6=C(S5)C=CC=N6)NC4=O

>  <Isomeric SMILES>
COC1=CC=CC2=C1CC[C@@H]3[C@H]2CN(C3)CCN4C(=O)C5=C(C6=C(S5)C=CC=N6)NC4=O

>  <InChI Std. ID>
InChI=1S/C24H24N4O3S/c1-31-18-5-2-4-15-16(18)8-7-14-12-27(13-17(14)15)10-11-28-23(29)22-21(26-24(28)30)20-19(32-22)6-3-9-25-20/h2-6,9,14,17H,7-8,10-13H2,1H3,(H,26,30)/t14-,17+/m0/s1

>  <InChI Key>
OLPQNRLJYOGSGV-WMLDXEAASA-N

