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

• ChemBase ID: 232925
• Molecular Formular: C17H10ClN3S
• Molecular Mass: 323.7994
• Monoisotopic Mass: 323.02839602
• SMILES: c12c(nc(nc1Cl)c1cnccc1)scc2c1ccccc1
• Canonical SMILES: Clc1nc(nc2c1c(cs2)c1ccccc1)c1cccnc1
• InChI: InChI=1S/C17H10ClN3S/c18-15-14-13(11-5-2-1-3-6-11)10-22-17(14)21-16(20-15)12-7-4-8-19-9-12/h1-10H
• InChIKey: PXYHWAQBHXHCJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263811
• PubChem SID: 164288835
• PubChem CID: 3759524

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.883757
• LogD (pH = 7.4): 4.891933
• Log P: 4.8920383
• Molar Refractivity: 100.2715 cm^3
• Polarizability: 36.36182 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 4.185

Product Information

• Purity: 95%