[2-[4-(3-methylbutanoylamino)phenyl]-2-oxidanylidene-ethyl] 2-methylsulfanylpyridine-3-carboxylate

Systemtic Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxidanylidene-ethyl] 2-methylsulfanylpyridine-3-carboxylate Openeye Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxo-ethyl] 2-methylsulfanylpyridine-3-carboxylate CAS Name: 2-(methylthio)-3-pyridinecarboxylic acid [2-[4-[(3-methyl-1-oxobutyl)amino]phenyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate Traditional Name: 2-(methylthio)nicotinic acid [2-[4-(isovalerylamino)phenyl]-2-keto-ethyl] ester Formula: C20H22N2O4S MolecularWeight: 386.46468

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC1=CC=C(C=C1)C(=O)COC(=O)C2=C(N=CC=C2)SC

Isomeric SMILES

CC(C)CC(=O)NC1=CC=C(C=C1)C(=O)COC(=O)C2=C(N=CC=C2)SC

InChI

InChI=1S/C20H22N2O4S/c1-13(2)11-18(24)22-15-8-6-14(7-9-15)17(23)12-26-20(25)16-5-4-10-21-19(16)27-3/h4-10,13H,11-12H2,1-3H3,(H,22,24)