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

• ChemBase ID: 234283
• Molecular Formular: C17H10ClN3S
• Molecular Mass: 323.7994
• Monoisotopic Mass: 323.02839602
• SMILES: c12c(cc(s2)c2ccccc2)c(nc(n1)c1ncccc1)Cl
• Canonical SMILES: Clc1nc(nc2c1cc(s2)c1ccccc1)c1ccccn1
• InChI: InChI=1S/C17H10ClN3S/c18-15-12-10-14(11-6-2-1-3-7-11)22-17(12)21-16(20-15)13-8-4-5-9-19-13/h1-10H
• InChIKey: NZMMAALYFKUHBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660708
• PubChem SID: 164290193
• PubChem CID: 3745861

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1812406
• LogD (pH = 7.4): 5.181281
• Log P: 5.1812816
• Molar Refractivity: 99.6836 cm^3
• Polarizability: 36.372 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 4.605

Product Information

• Purity: 95%