ethyl 5-methyl-4-oxo-2-(trichloromethyl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 231320
• Molecular Formular: C11H9Cl3N2O3S
• Molecular Mass: 355.62476
• Monoisotopic Mass: 353.9399462
• SMILES: c12c(c(c(s2)C(=O)OCC)C)c(=O)[nH]c(n1)C(Cl)(Cl)Cl
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)C(Cl)(Cl)Cl
• InChI: InChI=1S/C11H9Cl3N2O3S/c1-3-19-9(18)6-4(2)5-7(17)15-10(11(12,13)14)16-8(5)20-6/h3H2,1-2H3,(H,15,16,17)
• InChIKey: OWOGJNQYWSTLLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methyl-4-oxo-2-(trichloromethyl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-4-oxo-2-(trichloromethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• Synonyms: 5-Methyl-4-oxo-2-trichloromethyl-3,4-dihydro-thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03965816
• PubChem SID: 164287230
• PubChem CID: 2388822

CALCULATED PROPERTIES

• Acid pKa: 8.5332775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4780564
• LogD (pH = 7.4): 3.4512093
• Log P: 3.4784126
• Molar Refractivity: 80.7694 cm^3
• Polarizability: 29.475908 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.161

Product Information

• Purity: 95%