N-(2-{[(2-chlorophenyl)methyl]sulfanyl}ethyl)furan-2-carboxamide

• ChemBase ID: 86300
• Molecular Formular: C14H14ClNO2S
• Molecular Mass: 295.78446
• Monoisotopic Mass: 295.04337737
• SMILES: o1c(ccc1)C(=O)NCCSCc1c(cccc1)Cl
• Canonical SMILES: O=C(c1ccco1)NCCSCc1ccccc1Cl
• InChI: InChI=1S/C14H14ClNO2S/c15-12-5-2-1-4-11(12)10-19-9-7-16-14(17)13-6-3-8-18-13/h1-6,8H,7,9-10H2,(H,16,17)
• InChIKey: YGKZATQJADPPCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(2-chlorophenyl)methyl]sulfanyl}ethyl)furan-2-carboxamide
• IUPAC Traditional name: N-(2-{[(2-chlorophenyl)methyl]sulfanyl}ethyl)furan-2-carboxamide
• Synonyms: N-{2-[(2-chlorobenzyl)thio]ethyl}-2-furamide

Database IDs

• MDL Number: MFCD01764953
• PubChem SID: 162073416
• PubChem CID: 2798409

CALCULATED PROPERTIES

• Acid pKa: 14.018889
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1249177
• LogD (pH = 7.4): 3.1249177
• Log P: 3.1249177
• Molar Refractivity: 79.0165 cm^3
• Polarizability: 30.098501 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true