5-(4-fluorophenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 231986
• Molecular Formular: C12H7FN2OS
• Molecular Mass: 246.2601832
• Monoisotopic Mass: 246.02631207
• SMILES: c12c(nc[nH]c2=O)scc1c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1csc2c1c(=O)[nH]cn2
• InChI: InChI=1S/C12H7FN2OS/c13-8-3-1-7(2-4-8)9-5-17-12-10(9)11(16)14-6-15-12/h1-6H,(H,14,15,16)
• InChIKey: DARIIFLATJJEOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 5-(4-Fluoro-phenyl)-3H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• CAS Number: 35978-37-1
• MDL Number: MFCD00297812
• PubChem SID: 164287896
• PubChem CID: 727600

CALCULATED PROPERTIES

• Acid pKa: 9.767352
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4610033
• LogD (pH = 7.4): 2.4594684
• Log P: 2.461107
• Molar Refractivity: 64.5177 cm^3
• Polarizability: 24.281248 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 2.156

Product Information

• Purity: 95%