4-chloro-2-[(methylsulfanyl)methyl]-5-phenylthieno[2,3-d]pyrimidine

• ChemBase ID: 234000
• Molecular Formular: C14H11ClN2S2
• Molecular Mass: 306.83354
• Monoisotopic Mass: 306.00521804
• SMILES: c12c(nc(nc1Cl)CSC)scc2c1ccccc1
• Canonical SMILES: CSCc1nc(Cl)c2c(n1)scc2c1ccccc1
• InChI: InChI=1S/C14H11ClN2S2/c1-18-8-11-16-13(15)12-10(7-19-14(12)17-11)9-5-3-2-4-6-9/h2-7H,8H2,1H3
• InChIKey: AMUHLLCIYHAOAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(methylsulfanyl)methyl]-5-phenylthieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-2-[(methylsulfanyl)methyl]-5-phenylthieno[2,3-d]pyrimidine
• Synonyms: 4-chloro-2-[(methylthio)methyl]-5-phenylthieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06660696
• PubChem SID: 164289910
• PubChem CID: 4991193

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.834191
• LogD (pH = 7.4): 4.834191
• Log P: 4.834191
• Molar Refractivity: 84.1219 cm^3
• Polarizability: 33.70247 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.213

Product Information

• Purity: 95%