ethyl 4-chloro-5-methyl-2-[(phenylsulfanyl)methyl]thieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 232900
• Molecular Formular: C17H15ClN2O2S2
• Molecular Mass: 378.8962
• Monoisotopic Mass: 378.02634741
• SMILES: c12c(sc(c1C)C(=O)OCC)nc(nc2Cl)CSc1ccccc1
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(Cl)nc(n2)CSc1ccccc1
• InChI: InChI=1S/C17H15ClN2O2S2/c1-3-22-17(21)14-10(2)13-15(18)19-12(20-16(13)24-14)9-23-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
• InChIKey: MHJLDMRMGLPZOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-5-methyl-2-[(phenylsulfanyl)methyl]thieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-5-methyl-2-[(phenylsulfanyl)methyl]thieno[2,3-d]pyrimidine-6-carboxylate
• Synonyms: ethyl 4-chloro-5-methyl-2-[(phenylthio)methyl]thieno[2,3-d]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD04625430
• PubChem SID: 164288810
• PubChem CID: 2404984

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.7017894
• LogD (pH = 7.4): 5.70179
• Log P: 5.70179
• Molar Refractivity: 100.5101 cm^3
• Polarizability: 38.551792 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 4.762

Product Information

• Purity: 95%