[2-[2,5-dimethyl-1-(phenylmethyl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 2-methylsulfanylpyridine-3-carboxylate

Systemtic Name: [2-[2,5-dimethyl-1-(phenylmethyl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 2-methylsulfanylpyridine-3-carboxylate Openeye Name: [2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 2-methylsulfanylpyridine-3-carboxylate CAS Name: 2-(methylthio)-3-pyridinecarboxylic acid [2-[2,5-dimethyl-1-(phenylmethyl)-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name: [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate Traditional Name: 2-(methylthio)nicotinic acid [2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C22H22N2O3S MolecularWeight: 394.48668

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)COC(=O)C3=C(N=CC=C3)SC

Isomeric SMILES

CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)COC(=O)C3=C(N=CC=C3)SC

InChI

InChI=1S/C22H22N2O3S/c1-15-12-19(16(2)24(15)13-17-8-5-4-6-9-17)20(25)14-27-22(26)18-10-7-11-23-21(18)28-3/h4-12H,13-14H2,1-3H3