2-bromo-4H,5H,6H,7H-thieno[2,3-c]pyridin-7-one

• ChemBase ID: 78155
• Molecular Formular: C7H6BrNOS
• Molecular Mass: 232.09764
• Monoisotopic Mass: 230.93534682
• SMILES: N1CCc2c(C1=O)sc(c2)Br
• Canonical SMILES: Brc1cc2c(s1)C(=O)NCC2
• InChI: InChI=1S/C7H6BrNOS/c8-5-3-4-1-2-9-7(10)6(4)11-5/h3H,1-2H2,(H,9,10)
• InChIKey: WCHRPSHIMRQFRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4H,5H,6H,7H-thieno[2,3-c]pyridin-7-one
• IUPAC Traditional name: 2-bromo-4H,5H,6H-thieno[2,3-c]pyridin-7-one
• Synonyms: 2-Bromo-7-oxo-4,5,6,7-tetrahydrothieno[2,3-c]pyridine; 2-Bromo-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one

Database IDs

• CAS Number: 960289-03-6
• MDL Number: MFCD14584992
• PubChem SID: 162042970
• PubChem CID: 51341932

CALCULATED PROPERTIES

• Acid pKa: 13.365836
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9350806
• LogD (pH = 7.4): 1.9350803
• Log P: 1.9350806
• Molar Refractivity: 47.0153 cm^3
• Polarizability: 17.857708 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant