2-[5-(4-cyanophenyl)carbonyl-1-methyl-4-methylsulfanyl-pyrrol-2-yl]ethanoic acid

Systemtic Name: 2-[5-(4-cyanophenyl)carbonyl-1-methyl-4-methylsulfanyl-pyrrol-2-yl]ethanoic acid Openeye Name: 2-[5-(4-cyanobenzoyl)-1-methyl-4-methylsulfanyl-pyrrol-2-yl]acetic acid CAS Name: 2-[5-[(4-cyanophenyl)-oxomethyl]-1-methyl-4-(methylthio)-2-pyrrolyl]acetic acid IUPAC Name: 2-[5-(4-cyanobenzoyl)-1-methyl-4-methylsulfanylpyrrol-2-yl]acetic acid Traditional Name: 2-[5-(4-cyanobenzoyl)-1-methyl-4-(methylthio)pyrrol-2-yl]acetic acid Formula: C16H14N2O3S MolecularWeight: 314.35896

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=CC(=C1C(=O)C2=CC=C(C=C2)C#N)SC)CC(=O)O

Isomeric SMILES

CN1C(=CC(=C1C(=O)C2=CC=C(C=C2)C#N)SC)CC(=O)O

InChI

InChI=1S/C16H14N2O3S/c1-18-12(8-14(19)20)7-13(22-2)15(18)16(21)11-5-3-10(9-17)4-6-11/h3-7H,8H2,1-2H3,(H,19,20)