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

• ChemBase ID: 121849
• Molecular Formular: C13H8ClFN2OS
• Molecular Mass: 294.7318232
• Monoisotopic Mass: 294.00298979
• SMILES: c12c(nc([nH]c1=O)CCl)scc2c1ccc(cc1)F
• Canonical SMILES: ClCc1nc2scc(c2c(=O)[nH]1)c1ccc(cc1)F
• InChI: InChI=1S/C13H8ClFN2OS/c14-5-10-16-12(18)11-9(6-19-13(11)17-10)7-1-3-8(15)4-2-7/h1-4,6H,5H2,(H,16,17,18)
• InChIKey: MLWMNCBZZIJMOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655359
• PubChem SID: 162216202
• PubChem CID: 4961979

CALCULATED PROPERTIES

• Acid pKa: 9.195079
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0470643
• LogD (pH = 7.4): 3.0410414
• Log P: 3.0471494
• Molar Refractivity: 73.7614 cm^3
• Polarizability: 27.986586 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.718

Product Information

• Purity: 95%