ChemSpider 2D Image | Ethyl 2-({[(4-methyl-5-{[(2-thienylcarbonyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate | C23H27N5O4S3

Ethyl 2-({[(4-methyl-5-{[(2-thienylcarbonyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

  • Molecular FormulaC23H27N5O4S3
  • Average mass533.687 Da
  • Monoisotopic mass533.122498 Da
  • ChemSpider ID3726863

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-({2-[(4-Méthyl-5-{[(2-thiénylcarbonyl)amino]méthyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acétyl}amino)-5,6,7,8-tétrahydro-4H-cyclohepta[b]thiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4H-Cyclohepta[b]thiophene-3-carboxylic acid, 5,6,7,8-tetrahydro-2-[[2-[[4-methyl-5-[[(2-thienylcarbonyl)amino]methyl]-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 2-({[(4-methyl-5-{[(2-thienylcarbonyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-({[(4-methyl-5-{[(2-thienylcarbonyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]
ethyl 2-({[(4-methyl-5-{[(thien-2-ylcarbonyl)amino]methyl}-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.721
Molar Refractivity: 141.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 909.21
ACD/KOC (pH 5.5): 4564.64
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 909.23
ACD/KOC (pH 7.4): 4564.74
Polar Surface Area: 197 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 62.3±7.0 dyne/cm
Molar Volume: 358.1±7.0 cm3

Click to predict properties on the Chemicalize site


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