2-chloro-N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}pyridine-3-carboxamide

• ChemBase ID: 82974
• Molecular Formular: C13H13ClN2O2S
• Molecular Mass: 296.77252
• Monoisotopic Mass: 296.03862635
• SMILES: n1c(c(ccc1)C(=O)NCCSCc1ccco1)Cl
• Canonical SMILES: O=C(c1cccnc1Cl)NCCSCc1ccco1
• InChI: InChI=1S/C13H13ClN2O2S/c14-12-11(4-1-5-15-12)13(17)16-6-8-19-9-10-3-2-7-18-10/h1-5,7H,6,8-9H2,(H,16,17)
• InChIKey: VSALRVLCHXXHDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}pyridine-3-carboxamide
• Synonyms: 2-Chloro-N-{2-[(fur-2-ylmethyl)thio]ethyl}nicotinamide

Database IDs

• MDL Number: MFCD01566566
• PubChem SID: 162070093
• PubChem CID: 2779393

CALCULATED PROPERTIES

• Acid pKa: 12.613245
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9715137
• LogD (pH = 7.4): 1.9715127
• Log P: 1.971515
• Molar Refractivity: 78.0749 cm^3
• Polarizability: 29.302979 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-46°C

Safety Information

• Storage Warning: Harmful