4-oxo-5-phenyl-2-sulfanyl-1H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid

• ChemBase ID: 124858
• Molecular Formular: C14H9N3O3S
• Molecular Mass: 299.30456
• Monoisotopic Mass: 299.03646216
• SMILES: n1c(=O)c2c([nH]c1S)nc(cc2c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(c2ccccc2)c2c(n1)[nH]c(nc2=O)S
• InChI: InChI=1S/C14H9N3O3S/c18-12-10-8(7-4-2-1-3-5-7)6-9(13(19)20)15-11(10)16-14(21)17-12/h1-6H,(H,19,20)(H2,15,16,17,18,21)
• InChIKey: WLYPVDRAAIOTMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-5-phenyl-2-sulfanyl-1H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
• IUPAC Traditional name: 4-oxo-5-phenyl-2-sulfanyl-1H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
• Synonyms: 2-mercapto-4-oxo-5-phenyl-1,4-dihydropyrido[2,3-d]pyrimidine-7-carboxylic acid

Database IDs

• PubChem SID: 162219211
• PubChem CID: 50877113

CALCULATED PROPERTIES

• Acid pKa: 1.2606184
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9072093
• LogD (pH = 7.4): -0.5894652
• Log P: 3.3454065
• Molar Refractivity: 80.4018 cm^3
• Polarizability: 30.669834 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true