ethyl 5-cyano-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl]sulfanyl-2-methyl-pyridine-3-carboxylate

Systemtic Name: ethyl 5-cyano-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl]sulfanyl-2-methyl-pyridine-3-carboxylate Openeye Name: ethyl 5-cyano-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]sulfanyl-2-methyl-pyridine-3-carboxylate CAS Name: 5-cyano-6-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thio]-2-methyl-3-pyridinecarboxylic acid ethyl ester IUPAC Name: ethyl 5-cyano-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate Traditional Name: 5-cyano-6-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl]thio]-2-methyl-nicotinic acid ethyl ester Formula: C21H21N3O3S MolecularWeight: 395.47474

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N=C(C(=C1)C#N)SCC(=O)N2CCC3=CC=CC=C3C2)C

Isomeric SMILES

CCOC(=O)C1=C(N=C(C(=C1)C#N)SCC(=O)N2CCC3=CC=CC=C3C2)C

InChI

InChI=1S/C21H21N3O3S/c1-3-27-21(26)18-10-17(11-22)20(23-14(18)2)28-13-19(25)24-9-8-15-6-4-5-7-16(15)12-24/h4-7,10H,3,8-9,12-13H2,1-2H3