3-(1-benzothiophene-3-carbonyl)pyridine

• ChemBase ID: 272299
• Molecular Formular: C14H9NOS
• Molecular Mass: 239.29236
• Monoisotopic Mass: 239.04048491
• SMILES: c1(csc2c1cccc2)C(=O)c1cnccc1
• Canonical SMILES: O=C(c1csc2c1cccc2)c1cccnc1
• InChI: InChI=1S/C14H9NOS/c16-14(10-4-3-7-15-8-10)12-9-17-13-6-2-1-5-11(12)13/h1-9H
• InChIKey: RZWKYRKNEPYDED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzothiophene-3-carbonyl)pyridine
• IUPAC Traditional name: 3-(1-benzothiophene-3-carbonyl)pyridine
• Synonyms: 3-[(1-benzothiophen-3-yl)carbonyl]pyridine

Database IDs

• MDL Number: MFCD11211448
• PubChem SID: 164328209
• PubChem CID: 43161886

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0845656
• LogD (pH = 7.4): 3.0908701
• Log P: 3.0909512
• Molar Refractivity: 67.8167 cm^3
• Polarizability: 27.281263 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 3.151

Product Information

• Purity: 95%