2-{4-chloro-6-methyl-5-phenylthieno[2,3-d]pyrimidin-2-yl}pyridine

• ChemBase ID: 241416
• Molecular Formular: C18H12ClN3S
• Molecular Mass: 337.82598
• Monoisotopic Mass: 337.04404608
• SMILES: c12c(c(nc(n1)c1ncccc1)Cl)c(c(s2)C)c1ccccc1
• Canonical SMILES: Cc1sc2c(c1c1ccccc1)c(Cl)nc(n2)c1ccccn1
• InChI: InChI=1S/C18H12ClN3S/c1-11-14(12-7-3-2-4-8-12)15-16(19)21-17(22-18(15)23-11)13-9-5-6-10-20-13/h2-10H,1H3
• InChIKey: GUCZJEWUIAAMQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-chloro-6-methyl-5-phenylthieno[2,3-d]pyrimidin-2-yl}pyridine
• IUPAC Traditional name: 2-{4-chloro-6-methyl-5-phenylthieno[2,3-d]pyrimidin-2-yl}pyridine
• Synonyms: 4-chloro-6-methyl-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD06660734
• PubChem SID: 164297326
• PubChem CID: 4961604

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.952516
• LogD (pH = 7.4): 5.9525547
• Log P: 5.952555
• Molar Refractivity: 104.9558 cm^3
• Polarizability: 38.130013 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 4.594

Product Information

• Purity: 95%