2-[(4-aminophenyl)sulfanyl]-N-[5-(ethylsulfanyl)thiophen-2-yl]acetamide

• ChemBase ID: 36145
• Molecular Formular: C14H16N2OS3
• Molecular Mass: 324.48464
• Monoisotopic Mass: 324.04247614
• SMILES: c1(sc(cc1)SCC)NC(=O)CSc1ccc(N)cc1
• Canonical SMILES: CCSc1ccc(s1)NC(=O)CSc1ccc(cc1)N
• InChI: InChI=1S/C14H16N2OS3/c1-2-18-14-8-7-13(20-14)16-12(17)9-19-11-5-3-10(15)4-6-11/h3-8H,2,9,15H2,1H3,(H,16,17)
• InChIKey: HRRYKTGOLURMDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminophenyl)sulfanyl]-N-[5-(ethylsulfanyl)thiophen-2-yl]acetamide
• IUPAC Traditional name: 2-[(4-aminophenyl)sulfanyl]-N-[5-(ethylsulfanyl)thiophen-2-yl]acetamide
• Synonyms: 2-[(4-Aminophenyl)thio]-N-[5-(ethylthio)-2-thienyl]acetamide

Database IDs

• MDL Number: MFCD09669578
• PubChem SID: 160999452
• PubChem CID: 19059221

CALCULATED PROPERTIES

• Acid pKa: 10.88493
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3450778
• LogD (pH = 7.4): 3.366749
• Log P: 3.3671694
• Molar Refractivity: 91.0091 cm^3
• Polarizability: 34.38946 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false