4-chlorothieno[3,4-b]pyridine-2,3-dicarboxylic acid

• ChemBase ID: 81706
• Molecular Formular: C9H4ClNO4S
• Molecular Mass: 257.65036
• Monoisotopic Mass: 256.95495629
• SMILES: n1c(c(c(c2cscc12)Cl)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1nc2cscc2c(c1C(=O)O)Cl
• InChI: InChI=1S/C9H4ClNO4S/c10-6-3-1-16-2-4(3)11-7(9(14)15)5(6)8(12)13/h1-2H,(H,12,13)(H,14,15)
• InChIKey: APVVUIMVJLWZPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00816916
• PubChem SID: 162068825
• PubChem CID: 2777648

CALCULATED PROPERTIES

• Acid pKa: 3.0317051
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9582617
• LogD (pH = 7.4): -3.7534478
• Log P: 2.2164032
• Molar Refractivity: 56.0303 cm^3
• Polarizability: 22.373756 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true