2-(chloromethyl)-6-(4-methoxyphenyl)-1H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 251811
• Molecular Formular: C14H11ClN2O2S
• Molecular Mass: 306.76734
• Monoisotopic Mass: 306.02297628
• SMILES: c12c(cc(s1)c1ccc(cc1)OC)[nH]c(nc2=O)CCl
• Canonical SMILES: COc1ccc(cc1)c1cc2c(s1)c(=O)nc([nH]2)CCl
• InChI: InChI=1S/C14H11ClN2O2S/c1-19-9-4-2-8(3-5-9)11-6-10-13(20-11)14(18)17-12(7-15)16-10/h2-6H,7H2,1H3,(H,16,17,18)
• InChIKey: XLUDIMYKVDCTEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-6-(4-methoxyphenyl)-1H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(chloromethyl)-6-(4-methoxyphenyl)-1H-thieno[3,2-d]pyrimidin-4-one
• Synonyms: 2-(chloromethyl)-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4(1H)-one

Database IDs

• MDL Number: MFCD07838298
• PubChem SID: 164307721
• PubChem CID: 7063909

CALCULATED PROPERTIES

• Acid pKa: 6.466703
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1853392
• LogD (pH = 7.4): 2.4008596
• Log P: 3.2275367
• Molar Refractivity: 79.9831 cm^3
• Polarizability: 31.002487 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.13

Product Information

• Purity: 95%