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

• ChemBase ID: 232206
• Molecular Formular: C11H7ClN2OS2
• Molecular Mass: 282.76908
• Monoisotopic Mass: 281.96883253
• SMILES: c12c(nc([nH]c1=O)CCl)scc2c1sccc1
• Canonical SMILES: ClCc1nc2scc(c2c(=O)[nH]1)c1cccs1
• InChI: InChI=1S/C11H7ClN2OS2/c12-4-8-13-10(15)9-6(5-17-11(9)14-8)7-2-1-3-16-7/h1-3,5H,4H2,(H,13,14,15)
• InChIKey: VYNYUUUFRXWFFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04606971
• PubChem SID: 164288116
• PubChem CID: 2442316

CALCULATED PROPERTIES

• Acid pKa: 9.176154
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6815
• LogD (pH = 7.4): 2.6752234
• Log P: 2.6815956
• Molar Refractivity: 70.4349 cm^3
• Polarizability: 26.99507 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.437

Product Information

• Purity: 95%