[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 2-(2-cyanophenyl)sulfanylbenzoate

Systemtic Name: [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 2-(2-cyanophenyl)sulfanylbenzoate Openeye Name: [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl] 2-(2-cyanophenyl)sulfanylbenzoate CAS Name: 2-[(2-cyanophenyl)thio]benzoic acid [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] ester IUPAC Name: [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate Traditional Name: 2-[(2-cyanophenyl)thio]benzoic acid [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl] ester Formula: C27H24N2O5S MolecularWeight: 488.55486

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2CN(CCC2=C1)C(=O)COC(=O)C3=CC=CC=C3SC4=CC=CC=C4C#N)OC

Isomeric SMILES

COC1=C(C=C2CN(CCC2=C1)C(=O)COC(=O)C3=CC=CC=C3SC4=CC=CC=C4C#N)OC

InChI

InChI=1S/C27H24N2O5S/c1-32-22-13-18-11-12-29(16-20(18)14-23(22)33-2)26(30)17-34-27(31)21-8-4-6-10-25(21)35-24-9-5-3-7-19(24)15-28/h3-10,13-14H,11-12,16-17H2,1-2H3