ChemSpider 2D Image | Ethyl 2-{[(4-methyl-7,8,9,10-tetrahydro-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepin-5(6H)-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C27H31N3O3S2

Ethyl 2-{[(4-methyl-7,8,9,10-tetrahydro-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepin-5(6H)-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

  • Molecular FormulaC27H31N3O3S2
  • Average mass509.683 Da
  • Monoisotopic mass509.180695 Da
  • ChemSpider ID22989296

More details:

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

2-{[(4-Méthyl-7,8,9,10-tétrahydro-4H-[1]benzothiéno[3,2-f]pyrrolo[1,2-a][1,4]diazépin-5(6H)-yl)carbonyl]amino}-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[[(7,8,9,10-tetrahydro-4-methyl-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepin-5(6H)-yl)carbonyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 2-{[(4-methyl-7,8,9,10-tetrahydro-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepin-5(6H)-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-{[(4-methyl-7,8,9,10-tetrahydro-4H-[1]benzothieno[3,2-f]pyrrolo[1,2-a][1,4]diazepin-5(6H)-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 773.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.5±3.0 kJ/mol
Flash Point: 421.4±32.9 °C
Index of Refraction: 1.738
Molar Refractivity: 141.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 8.83
ACD/LogD (pH 5.5): 7.07
ACD/BCF (pH 5.5): 140134.61
ACD/KOC (pH 5.5): 168064.05
ACD/LogD (pH 7.4): 7.07
ACD/BCF (pH 7.4): 140131.84
ACD/KOC (pH 7.4): 168060.73
Polar Surface Area: 120 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 58.9±7.0 dyne/cm
Molar Volume: 350.3±7.0 cm3

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