N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide

• ChemBase ID: 498622
• Molecular Formular: C13H12N4OS2
• Molecular Mass: 304.39058
• Monoisotopic Mass: 304.04525302
• SMILES: c1(sc2c(c1)cccc2)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(c1cc2c(s1)cccc2)NCCSc1cnn[nH]1
• InChI: InChI=1S/C13H12N4OS2/c18-13(14-5-6-19-12-8-15-17-16-12)11-7-9-3-1-2-4-10(9)20-11/h1-4,7-8H,5-6H2,(H,14,18)(H,15,16,17)
• InChIKey: BPEYLFRLUTXYSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide
• Synonyms: N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563878
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2352343
• LogD (pH = 7.4): 2.0193229
• Log P: 2.2388783
• Molar Refractivity: 81.5061 cm^3
• Polarizability: 31.616013 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.45
• LOG S: -4.37
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5