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

• ChemBase ID: 232065
• Molecular Formular: C14H11ClN2OS
• Molecular Mass: 290.76794
• Monoisotopic Mass: 290.02806166
• SMILES: c12c(nc([nH]c1=O)CCl)scc2c1ccc(cc1)C
• Canonical SMILES: ClCc1nc2scc(c2c(=O)[nH]1)c1ccc(cc1)C
• InChI: InChI=1S/C14H11ClN2OS/c1-8-2-4-9(5-3-8)10-7-19-14-12(10)13(18)16-11(6-15)17-14/h2-5,7H,6H2,1H3,(H,16,17,18)
• InChIKey: RHWNMIOPTSUARP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03988206
• PubChem SID: 164287975
• PubChem CID: 2433164

CALCULATED PROPERTIES

• Acid pKa: 9.195084
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.417782
• LogD (pH = 7.4): 3.411762
• Log P: 3.417869
• Molar Refractivity: 78.5862 cm^3
• Polarizability: 30.031702 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.073

Product Information

• Purity: 95%