3,4-dimethylthieno[2,3-b]pyridine-2-carboxylic acid

• ChemBase ID: 255694
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: c1(sc2c(c1C)c(ccn2)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(C)ccn2
• InChI: InChI=1S/C10H9NO2S/c1-5-3-4-11-9-7(5)6(2)8(14-9)10(12)13/h3-4H,1-2H3,(H,12,13)
• InChIKey: JRVUCYYNYUHHSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethylthieno[2,3-b]pyridine-2-carboxylic acid
• IUPAC Traditional name: 3,4-dimethylthieno[2,3-b]pyridine-2-carboxylic acid
• Synonyms: 3,4-dimethylthieno[2,3-b]pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09971655
• PubChem SID: 164311604
• PubChem CID: 28819334

CALCULATED PROPERTIES

• Acid pKa: 3.2159617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5019433
• LogD (pH = 7.4): -0.6361126
• Log P: 2.5279577
• Molar Refractivity: 54.3165 cm^3
• Polarizability: 20.827505 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.571

Product Information

• Purity: 95%