methyl 7-chloro-5-oxo-4H,5H-thieno[3,2-b]pyridine-6-carboxylate

• ChemBase ID: 81562
• Molecular Formular: C9H6ClNO3S
• Molecular Mass: 243.66684
• Monoisotopic Mass: 242.97569174
• SMILES: [nH]1c2c(c(c(c1=O)C(=O)OC)Cl)scc2
• Canonical SMILES: COC(=O)c1c(=O)[nH]c2c(c1Cl)scc2
• InChI: InChI=1S/C9H6ClNO3S/c1-14-9(13)5-6(10)7-4(2-3-15-7)11-8(5)12/h2-3H,1H3,(H,11,12)
• InChIKey: XVYYSAMYSDVPNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-chloro-5-oxo-4H,5H-thieno[3,2-b]pyridine-6-carboxylate
• IUPAC Traditional name: methyl 7-chloro-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate
• Synonyms: methyl 7-chloro-5-oxo-4,5-dihydrothieno[3,2-b]pyridine-6-carboxylate

Database IDs

• MDL Number: MFCD00830165
• PubChem SID: 162068681
• PubChem CID: 2777456

CALCULATED PROPERTIES

• Acid pKa: 11.548232
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.630557
• LogD (pH = 7.4): 1.630528
• Log P: 1.6305573
• Molar Refractivity: 57.7287 cm^3
• Polarizability: 21.284193 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true