2-[5-(4-fluorophenyl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl]acetic acid

• ChemBase ID: 246681
• Molecular Formular: C14H9FN2O3S
• Molecular Mass: 304.2962632
• Monoisotopic Mass: 304.03179138
• SMILES: c12c(=O)n(cnc1scc2c1ccc(cc1)F)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cnc2c(c1=O)c(cs2)c1ccc(cc1)F
• InChI: InChI=1S/C14H9FN2O3S/c15-9-3-1-8(2-4-9)10-6-21-13-12(10)14(20)17(7-16-13)5-11(18)19/h1-4,6-7H,5H2,(H,18,19)
• InChIKey: FNDPOMZAVHHQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-fluorophenyl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl]acetic acid
• IUPAC Traditional name: [5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
• Synonyms: [5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]acetic acid

Database IDs

• MDL Number: MFCD03016018
• PubChem SID: 164302591
• PubChem CID: 2059439

CALCULATED PROPERTIES

• Acid pKa: 3.5806901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24771944
• LogD (pH = 7.4): -1.1872848
• Log P: 2.1627665
• Molar Refractivity: 75.499 cm^3
• Polarizability: 28.55641 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.206

Product Information

• Purity: 95%