[2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxidanylidene-ethyl] 4-pyrrol-1-ylbenzoate

Systemtic Name: [2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxidanylidene-ethyl] 4-pyrrol-1-ylbenzoate Openeye Name: [2-(3-acetamido-4-methylsulfanyl-phenyl)-2-oxo-ethyl] 4-pyrrol-1-ylbenzoate CAS Name: 4-(1-pyrrolyl)benzoic acid [2-[3-acetamido-4-(methylthio)phenyl]-2-oxoethyl] ester IUPAC Name: [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-pyrrol-1-ylbenzoate Traditional Name: 4-pyrrol-1-ylbenzoic acid [2-[3-acetamido-4-(methylthio)phenyl]-2-keto-ethyl] ester Formula: C22H20N2O4S MolecularWeight: 408.4702

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=C(C=CC(=C1)C(=O)COC(=O)C2=CC=C(C=C2)N3C=CC=C3)SC

Isomeric SMILES

CC(=O)NC1=C(C=CC(=C1)C(=O)COC(=O)C2=CC=C(C=C2)N3C=CC=C3)SC

InChI

InChI=1S/C22H20N2O4S/c1-15(25)23-19-13-17(7-10-21(19)29-2)20(26)14-28-22(27)16-5-8-18(9-6-16)24-11-3-4-12-24/h3-13H,14H2,1-2H3,(H,23,25)