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

• ChemBase ID: 244590
• Molecular Formular: C13H8Cl2N2OS
• Molecular Mass: 311.18642
• Monoisotopic Mass: 309.97343925
• SMILES: c12c(nc([nH]c2=O)CCl)cc(s1)c1ccc(cc1)Cl
• Canonical SMILES: ClCc1nc2cc(sc2c(=O)[nH]1)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H8Cl2N2OS/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: KXALOVOFOCKYSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06380389
• PubChem SID: 164300500
• PubChem CID: 2468233

CALCULATED PROPERTIES

• Acid pKa: 8.979215
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4715128
• LogD (pH = 7.4): 3.4616523
• Log P: 3.4716418
• Molar Refractivity: 78.7581 cm^3
• Polarizability: 30.172686 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 3.498

Product Information

• Purity: 95%