2-(4-chlorophenyl)-2-(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)-2-sulfanyl-ethanenitrile

Systemtic Name: 2-(4-chlorophenyl)-2-(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)-2-sulfanyl-ethanenitrile Openeye Name: 2-(4-chlorophenyl)-2-(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)-2-sulfanyl-acetonitrile CAS Name: 2-(4-chlorophenyl)-2-(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)-2-mercaptoacetonitrile IUPAC Name: 2-(4-chlorophenyl)-2-(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)-2-sulfanylacetonitrile Traditional Name: 2-(4-chlorophenyl)-2-(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)-2-mercapto-acetonitrile Formula: C21H21ClN2O2S MolecularWeight: 400.92164

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C2C(=C1)CCN=C2C(C#N)(C3=CC=C(C=C3)Cl)S)OCC

Isomeric SMILES

CCOC1=C(C=C2C(=C1)CCN=C2C(C#N)(C3=CC=C(C=C3)Cl)S)OCC

InChI

InChI=1S/C21H21ClN2O2S/c1-3-25-18-11-14-9-10-24-20(17(14)12-19(18)26-4-2)21(27,13-23)15-5-7-16(22)8-6-15/h5-8,11-12,27H,3-4,9-10H2,1-2H3