3-(2-sulfanyl-1H-imidazol-1-yl)-N-(thiophen-2-ylmethyl)benzamide

• ChemBase ID: 259185
• Molecular Formular: C15H13N3OS2
• Molecular Mass: 315.41322
• Monoisotopic Mass: 315.05000405
• SMILES: n1(c(ncc1)S)c1cc(C(=O)NCc2sccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1ccnc1S)NCc1cccs1
• InChI: InChI=1S/C15H13N3OS2/c19-14(17-10-13-5-2-8-21-13)11-3-1-4-12(9-11)18-7-6-16-15(18)20/h1-9H,10H2,(H,16,20)(H,17,19)
• InChIKey: AAXQDVLYGQKRTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-sulfanyl-1H-imidazol-1-yl)-N-(thiophen-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-(2-sulfanylimidazol-1-yl)-N-(thiophen-2-ylmethyl)benzamide
• Synonyms: 3-(2-sulfanyl-1H-imidazol-1-yl)-N-(thiophen-2-ylmethyl)benzamide

Database IDs

• MDL Number: MFCD12197006
• PubChem SID: 164315095
• PubChem CID: 45030974

CALCULATED PROPERTIES

• Acid pKa: 7.8285193
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6206264
• LogD (pH = 7.4): 2.6182559
• Log P: 2.7535
• Molar Refractivity: 96.9671 cm^3
• Polarizability: 33.3935 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.212

Product Information

• Purity: 95%