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

• ChemBase ID: 237425
• Molecular Formular: C13H8ClFN2OS
• Molecular Mass: 294.7318232
• Monoisotopic Mass: 294.00298979
• SMILES: c12c(nc([nH]c2=O)CCl)cc(s1)c1ccc(cc1)F
• Canonical SMILES: ClCc1nc2cc(sc2c(=O)[nH]1)c1ccc(cc1)F
• InChI: InChI=1S/C13H8ClFN2OS/c14-6-11-16-9-5-10(19-12(9)13(18)17-11)7-1-3-8(15)4-2-7/h1-5H,6H2,(H,16,17,18)
• InChIKey: POQSONIXXQIFSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660498
• PubChem SID: 164293335
• PubChem CID: 5015981

CALCULATED PROPERTIES

• Acid pKa: 8.980349
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.01017
• LogD (pH = 7.4): 3.0003357
• Log P: 3.010299
• Molar Refractivity: 74.1697 cm^3
• Polarizability: 27.986032 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.928

Product Information

• Purity: 95%