2-methyl-1-[4-(methylsulfanyl)phenyl]-5-phenyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 91956
• Molecular Formular: C19H17NO2S
• Molecular Mass: 323.40878
• Monoisotopic Mass: 323.09799979
• SMILES: n1(c2ccc(cc2)SC)c(cc(c1C)C(=O)O)c1ccccc1
• Canonical SMILES: CSc1ccc(cc1)n1c(cc(c1C)C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H17NO2S/c1-13-17(19(21)22)12-18(14-6-4-3-5-7-14)20(13)15-8-10-16(23-2)11-9-15/h3-12H,1-2H3,(H,21,22)
• InChIKey: QBOWQXIOUVDLBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[4-(methylsulfanyl)phenyl]-5-phenyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-1-[4-(methylsulfanyl)phenyl]-5-phenylpyrrole-3-carboxylic acid
• Synonyms: 1-(4-Methylthiophenyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid 95%+

Database IDs

• MDL Number: MFCD02180787
• PubChem SID: 162078654
• PubChem CID: 2736993

CALCULATED PROPERTIES

• Acid pKa: 3.374302
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.079089
• LogD (pH = 7.4): 0.67707515
• Log P: 4.1961
• Molar Refractivity: 105.9889 cm^3
• Polarizability: 38.282402 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-203°C

Safety Information

• Storage Warning: Irritant