4,6-dimethyl-3-(1H-pyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxylic acid

• ChemBase ID: 248875
• Molecular Formular: C14H12N2O2S
• Molecular Mass: 272.32228
• Monoisotopic Mass: 272.06194863
• SMILES: c1(c(c2c(s1)nc(cc2C)C)n1cccc1)C(=O)O
• Canonical SMILES: Cc1cc(C)c2c(n1)sc(c2n1cccc1)C(=O)O
• InChI: InChI=1S/C14H12N2O2S/c1-8-7-9(2)15-13-10(8)11(12(19-13)14(17)18)16-5-3-4-6-16/h3-7H,1-2H3,(H,17,18)
• InChIKey: UNQRVZUMSWJRSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-3-(1H-pyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxylic acid
• IUPAC Traditional name: 4,6-dimethyl-3-(pyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxylic acid
• Synonyms: 4,6-dimethyl-3-(1H-pyrrol-1-yl)thieno[2,3-b]pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD03764316
• PubChem SID: 164304785
• PubChem CID: 676133

CALCULATED PROPERTIES

• Acid pKa: 3.5799956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.57725453
• LogD (pH = 7.4): -0.79783773
• Log P: 2.2162433
• Molar Refractivity: 83.6192 cm^3
• Polarizability: 28.787157 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 3.983

Product Information

• Purity: 95%