ChemSpider 2D Image | Ethyl 6-[(1S,4S)-5-{[(5-chloro-2-thienyl)sulfonyl]carbamoyl}-2,5-diazabicyclo[2.2.1]hept-2-yl]-5-cyano-2-methylnicotinate | C20H20ClN5O5S2

Ethyl 6-[(1S,4S)-5-{[(5-chloro-2-thienyl)sulfonyl]carbamoyl}-2,5-diazabicyclo[2.2.1]hept-2-yl]-5-cyano-2-methylnicotinate

  • Molecular FormulaC20H20ClN5O5S2
  • Average mass509.986 Da
  • Monoisotopic mass509.059448 Da
  • ChemSpider ID30828698

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3-Pyridinecarboxylic acid, 6-[(1S,4S)-5-[[[(5-chloro-2-thienyl)sulfonyl]amino]carbonyl]-2,5-diazabicyclo[2.2.1]hept-2-yl]-5-cyano-2-methyl-, ethyl ester [ACD/Index Name]
6-[(1S,4S)-5-{[(5-Chloro-2-thiényl)sulfonyl]carbamoyl}-2,5-diazabicyclo[2.2.1]hept-2-yl]-5-cyano-2-méthylnicotinate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-[(1S,4S)-5-{[(5-chloro-2-thienyl)sulfonyl]carbamoyl}-2,5-diazabicyclo[2.2.1]hept-2-yl]-5-cyano-2-methylnicotinate [ACD/IUPAC Name]
Ethyl-6-[(1S,4S)-5-{[(5-chlor-2-thienyl)sulfonyl]carbamoyl}-2,5-diazabicyclo[2.2.1]hept-2-yl]-5-cyan-2-methylnicotinat [German] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.685
Molar Refractivity: 121.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 3.38
ACD/KOC (pH 5.5): 39.84
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.80
Polar Surface Area: 169 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 85.2±5.0 dyne/cm
Molar Volume: 318.7±5.0 cm3

Click to predict properties on the Chemicalize site


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