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

Systemtic Name: [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 2-phenylsulfanylpyridine-3-carboxylate Openeye Name: [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl] 2-phenylsulfanylpyridine-3-carboxylate CAS Name: 2-(phenylthio)-3-pyridinecarboxylic 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-phenylsulfanylpyridine-3-carboxylate Traditional Name: 2-(phenylthio)nicotinic acid [2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl] ester Formula: C25H24N2O5S MolecularWeight: 464.53346

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2CN(CCC2=C1)C(=O)COC(=O)C3=C(N=CC=C3)SC4=CC=CC=C4)OC

Isomeric SMILES

COC1=C(C=C2CN(CCC2=C1)C(=O)COC(=O)C3=C(N=CC=C3)SC4=CC=CC=C4)OC

InChI

InChI=1S/C25H24N2O5S/c1-30-21-13-17-10-12-27(15-18(17)14-22(21)31-2)23(28)16-32-25(29)20-9-6-11-26-24(20)33-19-7-4-3-5-8-19/h3-9,11,13-14H,10,12,15-16H2,1-2H3