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

• ChemBase ID: 233174
• Molecular Formular: C13H8BrClN2OS
• Molecular Mass: 355.63742
• Monoisotopic Mass: 353.92292357
• SMILES: c12c(nc([nH]c1=O)CCl)scc2c1ccc(cc1)Br
• Canonical SMILES: ClCc1nc2scc(c2c(=O)[nH]1)c1ccc(cc1)Br
• InChI: InChI=1S/C13H8BrClN2OS/c14-8-3-1-7(2-4-8)9-6-19-13-11(9)12(18)16-10(5-15)17-13/h1-4,6H,5H2,(H,16,17,18)
• InChIKey: GNYVDNGHQNRGLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04635814
• PubChem SID: 164289084
• PubChem CID: 2452044

CALCULATED PROPERTIES

• Acid pKa: 9.195077
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.673116
• LogD (pH = 7.4): 3.6670914
• Log P: 3.6732001
• Molar Refractivity: 81.1678 cm^3
• Polarizability: 31.112099 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.438

Product Information

• Purity: 95%