2-[2-(1,3-benzodioxol-5-yl)ethyl]-7,8-dimethoxy-4-methylsulfanyl-1,4-dihydroisoquinolin-3-one

Systemtic Name: 2-[2-(1,3-benzodioxol-5-yl)ethyl]-7,8-dimethoxy-4-methylsulfanyl-1,4-dihydroisoquinolin-3-one Openeye Name: 2-[2-(1,3-benzodioxol-5-yl)ethyl]-7,8-dimethoxy-4-methylsulfanyl-1,4-dihydroisoquinolin-3-one CAS Name: 2-[2-(1,3-benzodioxol-5-yl)ethyl]-7,8-dimethoxy-4-(methylthio)-1,4-dihydroisoquinolin-3-one IUPAC Name: 2-[2-(1,3-benzodioxol-5-yl)ethyl]-7,8-dimethoxy-4-methylsulfanyl-1,4-dihydroisoquinolin-3-one Traditional Name: 2-homopiperonyl-7,8-dimethoxy-4-(methylthio)-1,4-dihydroisoquinolin-3-one Formula: C21H23NO5S MolecularWeight: 401.47602

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C2=C(C=C1)C(C(=O)N(C2)CCC3=CC4=C(C=C3)OCO4)SC)OC

Isomeric SMILES

COC1=C(C2=C(C=C1)C(C(=O)N(C2)CCC3=CC4=C(C=C3)OCO4)SC)OC

InChI

InChI=1S/C21H23NO5S/c1-24-17-7-5-14-15(19(17)25-2)11-22(21(23)20(14)28-3)9-8-13-4-6-16-18(10-13)27-12-26-16/h4-7,10,20H,8-9,11-12H2,1-3H3