[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxidanylidene-propan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate

Systemtic Name: [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxidanylidene-propan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate Openeye Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-methyl-2-oxo-ethyl] 2-[(5-methylisoxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate CAS Name: 2-[(5-methyl-3-isoxazolyl)methylthio]-3-pyridinecarboxylic acid [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate Traditional Name: 2-[(5-methylisoxazol-3-yl)methylthio]nicotinic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-1-methyl-ethyl] ester Formula: C23H23N3O4S MolecularWeight: 437.51142

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NO1)CSC2=C(C=CC=N2)C(=O)OC(C)C(=O)N3CCC4=CC=CC=C4C3

Isomeric SMILES

CC1=CC(=NO1)CSC2=C(C=CC=N2)C(=O)OC(C)C(=O)N3CCC4=CC=CC=C4C3

InChI

InChI=1S/C23H23N3O4S/c1-15-12-19(25-30-15)14-31-21-20(8-5-10-24-21)23(28)29-16(2)22(27)26-11-9-17-6-3-4-7-18(17)13-26/h3-8,10,12,16H,9,11,13-14H2,1-2H3