2-(chloromethyl)-6-methyl-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 232025
• Molecular Formular: C14H11ClN2OS
• Molecular Mass: 290.76794
• Monoisotopic Mass: 290.02806166
• SMILES: c12c(c(=O)[nH]c(n1)CCl)c(c(s2)C)c1ccccc1
• Canonical SMILES: ClCc1nc2sc(c(c2c(=O)[nH]1)c1ccccc1)C
• InChI: InChI=1S/C14H11ClN2OS/c1-8-11(9-5-3-2-4-6-9)12-13(18)16-10(7-15)17-14(12)19-8/h2-6H,7H2,1H3,(H,16,17,18)
• InChIKey: BQSWUMCOPXLJJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-6-methyl-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(chloromethyl)-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-Chloromethyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD03987232
• PubChem SID: 164287935
• PubChem CID: 2393069

CALCULATED PROPERTIES

• Acid pKa: 9.20055
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5502205
• LogD (pH = 7.4): 3.5442784
• Log P: 3.5503085
• Molar Refractivity: 78.6013 cm^3
• Polarizability: 30.029554 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 2.773

Product Information

• Purity: 95%