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

• ChemBase ID: 232906
• Molecular Formular: C15H12Cl2N2S2
• Molecular Mass: 355.30518
• Monoisotopic Mass: 353.98189575
• SMILES: c12c(sc(c2C)C)nc(nc1Cl)CSc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)SCc1nc(Cl)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C15H12Cl2N2S2/c1-8-9(2)21-15-13(8)14(17)18-12(19-15)7-20-11-5-3-10(16)4-6-11/h3-6H,7H2,1-2H3
• InChIKey: UPZHSSICCYRKHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06364987
• PubChem SID: 164288816
• PubChem CID: 2566086

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.3605313
• LogD (pH = 7.4): 6.3605313
• Log P: 6.3605313
• Molar Refractivity: 93.8132 cm^3
• Polarizability: 35.87709 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 5.461

Product Information

• Purity: 95%