ChemSpider 2D Image | 2-[(1-Azepanylacetyl)amino]-6-(2-methyl-2-propanyl)-N-(3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C27H36N4O4S

2-[(1-Azepanylacetyl)amino]-6-(2-methyl-2-propanyl)-N-(3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC27H36N4O4S
  • Average mass512.664 Da
  • Monoisotopic mass512.245728 Da
  • ChemSpider ID3021768

More details:

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

1H-Azepine-1-acetamide, N-[6-(1,1-dimethylethyl)-4,5,6,7-tetrahydro-3-[[(3-nitrophenyl)amino]carbonyl]benzo[b]thien-2-yl]hexahydro- [ACD/Index Name]
2-[(1-Azepanylacetyl)amino]-6-(2-methyl-2-propanyl)-N-(3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-[(1-Azepanylacetyl)amino]-6-(2-methyl-2-propanyl)-N-(3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-{[2-(1-Azépanyl)acétyl]amino}-6-(2-méthyl-2-propanyl)-N-(3-nitrophényl)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
2-(2-Azepan-1-yl-acetylamino)-6-tert-butyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid (3-nitro-phenyl)-amide
2-[(azepan-1-ylacetyl)amino]-6-tert-butyl-N-(3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-[2-(azepan-1-yl)acetamido]-6-tert-butyl-N-(3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 644.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 343.4±31.5 °C
Index of Refraction: 1.627
Molar Refractivity: 144.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 8.46
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 2474.72
ACD/KOC (pH 5.5): 3726.59
ACD/LogD (pH 7.4): 6.50
ACD/BCF (pH 7.4): 47894.32
ACD/KOC (pH 7.4): 72122.44
Polar Surface Area: 136 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 407.1±3.0 cm3

Click to predict properties on the Chemicalize site


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