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

• ChemBase ID: 244787
• Molecular Formular: C17H10ClN3S
• Molecular Mass: 323.7994
• Monoisotopic Mass: 323.02839602
• SMILES: c12c(cc(s2)c2ccccc2)c(nc(n1)c1cnccc1)Cl
• Canonical SMILES: Clc1nc(nc2c1cc(s2)c1ccccc1)c1cccnc1
• InChI: InChI=1S/C17H10ClN3S/c18-15-13-9-14(11-5-2-1-3-6-11)22-17(13)21-16(20-15)12-7-4-8-19-10-12/h1-10H
• InChIKey: NIIDBNGUIBYDBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660780
• PubChem SID: 164300697
• PubChem CID: 4961807

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.785827
• LogD (pH = 7.4): 4.794062
• Log P: 4.7941685
• Molar Refractivity: 100.0556 cm^3
• Polarizability: 36.36381 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 182°C
• Hydrophobicity(logP): 4.395

Product Information

• Purity: 95%