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

• ChemBase ID: 234289
• Molecular Formular: C17H10ClN3S
• Molecular Mass: 323.7994
• Monoisotopic Mass: 323.02839602
• SMILES: c12c(nc(nc1Cl)c1ncccc1)scc2c1ccccc1
• Canonical SMILES: Clc1nc(nc2c1c(cs2)c1ccccc1)c1ccccn1
• InChI: InChI=1S/C17H10ClN3S/c18-15-14-12(11-6-2-1-3-7-11)10-22-17(14)21-16(20-15)13-8-4-5-9-19-13/h1-10H
• InChIKey: FJYJLRPJJRJWLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06373490
• PubChem SID: 164290199
• PubChem CID: 2535143

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2791123
• LogD (pH = 7.4): 5.279151
• Log P: 5.2791514
• Molar Refractivity: 99.8995 cm^3
• Polarizability: 36.370083 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 4.395

Product Information

• Purity: 95%