4-chloro-2-[(methylsulfanyl)methyl]-5-(thiophen-2-yl)thieno[2,3-d]pyrimidine

• ChemBase ID: 234282
• Molecular Formular: C12H9ClN2S3
• Molecular Mass: 312.86126
• Monoisotopic Mass: 311.96163898
• SMILES: c12c(nc(nc2Cl)CSC)scc1c1sccc1
• Canonical SMILES: CSCc1nc(Cl)c2c(n1)scc2c1cccs1
• InChI: InChI=1S/C12H9ClN2S3/c1-16-6-9-14-11(13)10-7(5-18-12(10)15-9)8-3-2-4-17-8/h2-5H,6H2,1H3
• InChIKey: NQKHLEDHFJSZEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(methylsulfanyl)methyl]-5-(thiophen-2-yl)thieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-2-[(methylsulfanyl)methyl]-5-(thiophen-2-yl)thieno[2,3-d]pyrimidine
• Synonyms: 4-chloro-2-[(methylthio)methyl]-5-thien-2-ylthieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06660707
• PubChem SID: 164290192
• PubChem CID: 3681357

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4738216
• LogD (pH = 7.4): 4.4738216
• Log P: 4.4738216
• Molar Refractivity: 81.0118 cm^3
• Polarizability: 32.364857 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.076

Product Information

• Purity: 95%