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

• ChemBase ID: 249367
• Molecular Formular: C12H9ClN2OS2
• Molecular Mass: 296.79566
• Monoisotopic Mass: 295.9844826
• SMILES: c12c(nc([nH]c2=O)CCl)scc1c1sc(cc1)C
• Canonical SMILES: ClCc1nc2scc(c2c(=O)[nH]1)c1ccc(s1)C
• InChI: InChI=1S/C12H9ClN2OS2/c1-6-2-3-8(18-6)7-5-17-12-10(7)11(16)14-9(4-13)15-12/h2-3,5H,4H2,1H3,(H,14,15,16)
• InChIKey: JTKPZOCKZCLZAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655744
• PubChem SID: 164305277
• PubChem CID: 4962319

CALCULATED PROPERTIES

• Acid pKa: 9.176142
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3273652
• LogD (pH = 7.4): 3.3210807
• Log P: 3.3274565
• Molar Refractivity: 75.4912 cm^3
• Polarizability: 28.746132 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.936

Product Information

• Purity: 95%