3-amino-2-benzoyl-6-oxo-6H,7H-thieno[2,3-b]pyridine-5-carboxylic acid

• ChemBase ID: 261034
• Molecular Formular: C15H10N2O4S
• Molecular Mass: 314.3159
• Monoisotopic Mass: 314.03612781
• SMILES: c12c(sc(c1N)C(=O)c1ccccc1)[nH]c(=O)c(c2)C(=O)O
• Canonical SMILES: O=C(c1sc2c(c1N)cc(c(=O)[nH]2)C(=O)O)c1ccccc1
• InChI: InChI=1S/C15H10N2O4S/c16-10-8-6-9(15(20)21)13(19)17-14(8)22-12(10)11(18)7-4-2-1-3-5-7/h1-6H,16H2,(H,17,19)(H,20,21)
• InChIKey: OJHMDRZMENMQFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03016619
• PubChem SID: 164316944
• PubChem CID: 950368

CALCULATED PROPERTIES

• Acid pKa: 3.0242565
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.1032602
• LogD (pH = 7.4): -0.92816013
• Log P: 2.54369
• Molar Refractivity: 82.6792 cm^3
• Polarizability: 30.035 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.785

Product Information

• Purity: 95%