4-[4-chloro-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-2-yl]pyridine

• ChemBase ID: 243721
• Molecular Formular: C18H12ClN3S
• Molecular Mass: 337.82598
• Monoisotopic Mass: 337.04404608
• SMILES: c12c(nc(nc1Cl)c1ccncc1)scc2c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1csc2c1c(Cl)nc(n2)c1ccncc1
• InChI: InChI=1S/C18H12ClN3S/c1-11-2-4-12(5-3-11)14-10-23-18-15(14)16(19)21-17(22-18)13-6-8-20-9-7-13/h2-10H,1H3
• InChIKey: LIVNIHJUJOLCOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-chloro-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-2-yl]pyridine
• IUPAC Traditional name: 4-[4-chloro-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-2-yl]pyridine
• Synonyms: 4-chloro-5-(4-methylphenyl)-2-pyridin-4-ylthieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06660731
• PubChem SID: 164299631
• PubChem CID: 4961732

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.389813
• LogD (pH = 7.4): 5.39182
• Log P: 5.391845
• Molar Refractivity: 105.3127 cm^3
• Polarizability: 38.124226 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 4.684

Product Information

• Purity: 95%