4-{4-oxo-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-2-yl}benzoic acid

• ChemBase ID: 234453
• Molecular Formular: C19H12N2O3S
• Molecular Mass: 348.37518
• Monoisotopic Mass: 348.05686325
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)O)cc1)scc2c1ccccc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1nc2scc(c2c(=O)[nH]1)c1ccccc1
• InChI: InChI=1S/C19H12N2O3S/c22-17-15-14(11-4-2-1-3-5-11)10-25-18(15)21-16(20-17)12-6-8-13(9-7-12)19(23)24/h1-10H,(H,23,24)(H,20,21,22)
• InChIKey: YSLVSHXCUREOBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-oxo-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-2-yl}benzoic acid
• IUPAC Traditional name: 4-{4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl}benzoic acid
• Synonyms: 4-(4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)benzoic acid

Database IDs

• MDL Number: MFCD05265214
• PubChem SID: 164290363
• PubChem CID: 2095906

CALCULATED PROPERTIES

• Acid pKa: 3.9117777
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.283159
• LogD (pH = 7.4): 0.6675106
• Log P: 3.8788612
• Molar Refractivity: 96.7185 cm^3
• Polarizability: 36.509457 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.935

Product Information

• Purity: 95%