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

Systemtic Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 2-phenylsulfanylpyridine-3-carboxylate Openeye Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl] 2-phenylsulfanylpyridine-3-carboxylate CAS Name: 2-(phenylthio)-3-pyridinecarboxylic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate Traditional Name: 2-(phenylthio)nicotinic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl] ester Formula: C23H20N2O3S MolecularWeight: 404.4815

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=CC=CC=C21)C(=O)COC(=O)C3=C(N=CC=C3)SC4=CC=CC=C4

Isomeric SMILES

C1CN(CC2=CC=CC=C21)C(=O)COC(=O)C3=C(N=CC=C3)SC4=CC=CC=C4

InChI

InChI=1S/C23H20N2O3S/c26-21(25-14-12-17-7-4-5-8-18(17)15-25)16-28-23(27)20-11-6-13-24-22(20)29-19-9-2-1-3-10-19/h1-11,13H,12,14-16H2