ChemSpider 2D Image | Diethyl 5-({2-[(4-butyl-5-{[(3-methylbenzoyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]propanoyl}amino)-3-methyl-2,4-thiophenedicarboxylate | C29H37N5O6S2

Diethyl 5-({2-[(4-butyl-5-{[(3-methylbenzoyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]propanoyl}amino)-3-methyl-2,4-thiophenedicarboxylate

  • Molecular FormulaC29H37N5O6S2
  • Average mass615.764 Da
  • Monoisotopic mass615.218506 Da
  • ChemSpider ID3657093

More details:

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

2,4-Thiophenedicarboxylic acid, 5-[[2-[[4-butyl-5-[[(3-methylbenzoyl)amino]methyl]-4H-1,2,4-triazol-3-yl]thio]-1-oxopropyl]amino]-3-methyl-, diethyl ester [ACD/Index Name]
5-({2-[(4-Butyl-5-{[(3-méthylbenzoyl)amino]méthyl}-4H-1,2,4-triazol-3-yl)sulfanyl]propanoyl}amino)-3-méthyl-2,4-thiophènedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 5-({2-[(4-butyl-5-{[(3-methylbenzoyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]propanoyl}amino)-3-methyl-2,4-thiophenedicarboxylate [ACD/IUPAC Name]
Diethyl-5-({2-[(4-butyl-5-{[(3-methylbenzoyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]propanoyl}amino)-3-methyl-2,4-thiophendicarboxylat [German] [ACD/IUPAC Name]
diethyl 5-({2-[(4-butyl-5-{[(3-methylbenzoyl)amino]methyl}-4H-1,2,4-triazol-3-yl)thio]propanoyl}amino)-3-methylthiophene-2,4-dicarboxylate

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.624
Molar Refractivity: 165.4±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 7.52
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 17475.10
ACD/KOC (pH 5.5): 37870.79
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 17475.39
ACD/KOC (pH 7.4): 37871.41
Polar Surface Area: 195 Å2
Polarizability: 65.6±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 468.5±7.0 cm3

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