methyl 4-[2,5-dimethyl-3-(2-pyridin-2-ylsulfanylethanoyl)pyrrol-1-yl]benzoate

Systemtic Name: methyl 4-[2,5-dimethyl-3-(2-pyridin-2-ylsulfanylethanoyl)pyrrol-1-yl]benzoate Openeye Name: methyl 4-[2,5-dimethyl-3-[2-(2-pyridylsulfanyl)acetyl]pyrrol-1-yl]benzoate CAS Name: 4-[2,5-dimethyl-3-[1-oxo-2-(2-pyridinylthio)ethyl]-1-pyrrolyl]benzoic acid methyl ester IUPAC Name: methyl 4-[2,5-dimethyl-3-(2-pyridin-2-ylsulfanylacetyl)pyrrol-1-yl]benzoate Traditional Name: 4-[2,5-dimethyl-3-[2-(2-pyridylthio)acetyl]pyrrol-1-yl]benzoic acid methyl ester Formula: C21H20N2O3S MolecularWeight: 380.4601

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C2=CC=C(C=C2)C(=O)OC)C)C(=O)CSC3=CC=CC=N3

Isomeric SMILES

CC1=CC(=C(N1C2=CC=C(C=C2)C(=O)OC)C)C(=O)CSC3=CC=CC=N3

InChI

InChI=1S/C21H20N2O3S/c1-14-12-18(19(24)13-27-20-6-4-5-11-22-20)15(2)23(14)17-9-7-16(8-10-17)21(25)26-3/h4-12H,13H2,1-3H3