ethyl 4-chloro-2-{[(4-chlorophenyl)sulfanyl]methyl}-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 232901
• Molecular Formular: C17H14Cl2N2O2S2
• Molecular Mass: 413.34126
• Monoisotopic Mass: 411.98737506
• SMILES: c12c(sc(c1C)C(=O)OCC)nc(nc2Cl)CSc1ccc(Cl)cc1
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(Cl)nc(n2)CSc1ccc(cc1)Cl
• InChI: InChI=1S/C17H14Cl2N2O2S2/c1-3-23-17(22)14-9(2)13-15(19)20-12(21-16(13)25-14)8-24-11-6-4-10(18)5-7-11/h4-7H,3,8H2,1-2H3
• InChIKey: QHSHJNYEINIWGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-2-{[(4-chlorophenyl)sulfanyl]methyl}-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-2-{[(4-chlorophenyl)sulfanyl]methyl}-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• Synonyms: ethyl 4-chloro-2-{[(4-chlorophenyl)thio]methyl}-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD06660672
• PubChem SID: 164288811
• PubChem CID: 3438427

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.265978
• LogD (pH = 7.4): 6.265978
• Log P: 6.265978
• Molar Refractivity: 105.3149 cm^3
• Polarizability: 40.454887 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.531

Product Information

• Purity: 95%