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

• ChemBase ID: 233173
• Molecular Formular: C13H8Cl2N2OS
• Molecular Mass: 311.18642
• Monoisotopic Mass: 309.97343925
• SMILES: c12c(nc([nH]c2=O)CCl)scc1c1c(Cl)cccc1
• Canonical SMILES: ClCc1nc2scc(c2c(=O)[nH]1)c1ccccc1Cl
• InChI: InChI=1S/C13H8Cl2N2OS/c14-5-10-16-12(18)11-8(6-19-13(11)17-10)7-3-1-2-4-9(7)15/h1-4,6H,5H2,(H,16,17,18)
• InChIKey: PMBZKCSUYVYHAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04635813
• PubChem SID: 164289083
• PubChem CID: 2452043

CALCULATED PROPERTIES

• Acid pKa: 9.192661
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5084078
• LogD (pH = 7.4): 3.5023496
• Log P: 3.5084922
• Molar Refractivity: 78.3498 cm^3
• Polarizability: 30.18509 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 3.038

Product Information

• Purity: 95%