7-oxo-6H,7H-thieno[2,3-c]pyridine-5-carboxylic acid

• ChemBase ID: 240267
• Molecular Formular: C8H5NO3S
• Molecular Mass: 195.1952
• Monoisotopic Mass: 194.99901403
• SMILES: c1(=O)[nH]c(cc2c1scc2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C8H5NO3S/c10-7-6-4(1-2-13-6)3-5(9-7)8(11)12/h1-3H,(H,9,10)(H,11,12)
• InChIKey: DWNVRIUKTJNJEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-oxo-6H,7H-thieno[2,3-c]pyridine-5-carboxylic acid
• IUPAC Traditional name: 7-oxo-6H-thieno[2,3-c]pyridine-5-carboxylic acid
• Synonyms: 7-oxo-6H,7H-thieno[2,3-c]pyridine-5-carboxylic acid

Database IDs

• MDL Number: MFCD20647780
• PubChem SID: 164296177
• PubChem CID: 12277670

CALCULATED PROPERTIES

• Acid pKa: 2.9018495
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6863449
• LogD (pH = 7.4): -2.6199396
• Log P: 0.8647376
• Molar Refractivity: 47.631 cm^3
• Polarizability: 17.126675 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.715

Product Information

• Purity: 95%