6-(4-fluorophenyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 252430
• Molecular Formular: C12H7FN2OS
• Molecular Mass: 246.2601832
• Monoisotopic Mass: 246.02631207
• SMILES: c12sc(cc1nc[nH]c2=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1cc2c(s1)c(=O)[nH]cn2
• InChI: InChI=1S/C12H7FN2OS/c13-8-3-1-7(2-4-8)10-5-9-11(17-10)12(16)15-6-14-9/h1-6H,(H,14,15,16)
• InChIKey: AUDPELUZZOKGLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-fluorophenyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 6-(4-fluorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
• Synonyms: 6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD00206482
• PubChem SID: 164308340
• PubChem CID: 2808086

CALCULATED PROPERTIES

• Acid pKa: 9.55358
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.424192
• LogD (pH = 7.4): 2.4215715
• Log P: 2.4242566
• Molar Refractivity: 64.926 cm^3
• Polarizability: 24.280579 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.366

Product Information

• Purity: 95%