2-chloro-N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}pyridine-4-carboxamide

• ChemBase ID: 82976
• Molecular Formular: C13H13ClN2O2S
• Molecular Mass: 296.77252
• Monoisotopic Mass: 296.03862635
• SMILES: n1c(cc(cc1)C(=O)NCCSCc1ccco1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)NCCSCc1ccco1
• InChI: InChI=1S/C13H13ClN2O2S/c14-12-8-10(3-4-15-12)13(17)16-5-7-19-9-11-2-1-6-18-11/h1-4,6,8H,5,7,9H2,(H,16,17)
• InChIKey: QOLCXULJMFQROW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}pyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}pyridine-4-carboxamide
• Synonyms: 2-chloro-N-{2-[(2-furylmethyl)thio]ethyl}isonicotinamide

Database IDs

• MDL Number: MFCD01566573
• PubChem SID: 162070095
• PubChem CID: 2779397

CALCULATED PROPERTIES

• Acid pKa: 13.801622
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9715145
• LogD (pH = 7.4): 1.9715149
• Log P: 1.971515
• Molar Refractivity: 78.0749 cm^3
• Polarizability: 29.287928 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true