ethyl 2-[(4-chlorophenyl)methyl]-5-methyl-4-sulfanylthieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 237419
• Molecular Formular: C17H15ClN2O2S2
• Molecular Mass: 378.8962
• Monoisotopic Mass: 378.02634741
• SMILES: c12c(sc(c1C)C(=O)OCC)nc(nc2S)Cc1ccc(Cl)cc1
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(S)nc(n2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H15ClN2O2S2/c1-3-22-17(21)14-9(2)13-15(23)19-12(20-16(13)24-14)8-10-4-6-11(18)7-5-10/h4-7H,3,8H2,1-2H3,(H,19,20,23)
• InChIKey: RCWOVCVMWKZPJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4-chlorophenyl)methyl]-5-methyl-4-sulfanylthieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 2-[(4-chlorophenyl)methyl]-5-methyl-4-sulfanylthieno[2,3-d]pyrimidine-6-carboxylate
• Synonyms: ethyl 2-(4-chlorobenzyl)-4-mercapto-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD06349071
• PubChem SID: 164293329
• PubChem CID: 2119988

CALCULATED PROPERTIES

• Acid pKa: 7.2949286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.9144106
• LogD (pH = 7.4): 5.58361
• Log P: 5.921072
• Molar Refractivity: 100.0886 cm^3
• Polarizability: 38.405758 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.686

Product Information

• Purity: 95%