[(2S)-1-[4-(butanoylamino)phenyl]-1-oxidanylidene-propan-2-yl] 2-methylsulfanylpyridine-3-carboxylate

Systemtic Name: [(2S)-1-[4-(butanoylamino)phenyl]-1-oxidanylidene-propan-2-yl] 2-methylsulfanylpyridine-3-carboxylate Openeye Name: [(1S)-2-[4-(butanoylamino)phenyl]-1-methyl-2-oxo-ethyl] 2-methylsulfanylpyridine-3-carboxylate CAS Name: 2-(methylthio)-3-pyridinecarboxylic acid [(2S)-1-oxo-1-[4-(1-oxobutylamino)phenyl]propan-2-yl] ester IUPAC Name: [(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate Traditional Name: 2-(methylthio)nicotinic acid [(1S)-2-(4-butyramidophenyl)-2-keto-1-methyl-ethyl] ester Formula: C20H22N2O4S MolecularWeight: 386.46468

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)NC1=CC=C(C=C1)C(=O)C(C)OC(=O)C2=C(N=CC=C2)SC

Isomeric SMILES

CCCC(=O)NC1=CC=C(C=C1)C(=O)[C@H](C)OC(=O)C2=C(N=CC=C2)SC

InChI

InChI=1S/C20H22N2O4S/c1-4-6-17(23)22-15-10-8-14(9-11-15)18(24)13(2)26-20(25)16-7-5-12-21-19(16)27-3/h5,7-13H,4,6H2,1-3H3,(H,22,23)/t13-/m0/s1