ChemSpider 2D Image | 3-{5-[(2e,4ar,7ar)-6-Benzoyl-2-Imino-3-Methyl-4-Oxooctahydro-7ah-Pyrrolo[3,4-D]pyrimidin-7a-Yl]thiophen-3-Yl}benzonitrile | C25H21N5O2S

3-{5-[(2e,4ar,7ar)-6-Benzoyl-2-Imino-3-Methyl-4-Oxooctahydro-7ah-Pyrrolo[3,4-D]pyrimidin-7a-Yl]thiophen-3-Yl}benzonitrile

  • Molecular FormulaC25H21N5O2S
  • Average mass455.531 Da
  • Monoisotopic mass455.141602 Da
  • ChemSpider ID28663542

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3-{5-[(2e,4ar,7ar)-6-Benzoyl-2-Imino-3-Methyl-4-Oxooctahydro-7ah-Pyrrolo[3,4-D]pyrimidin-7a-Yl]thiophen-3-Yl}benzonitrile
3-{5-[(4aR,7aR)-2-Amino-6-benzoyl-3-methyl-4-oxo-3,4,4a,5,6,7-hexahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]-3-thienyl}benzonitril [German] [ACD/IUPAC Name]
3-{5-[(4aR,7aR)-2-Amino-6-benzoyl-3-methyl-4-oxo-3,4,4a,5,6,7-hexahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]-3-thienyl}benzonitrile [ACD/IUPAC Name]
3-{5-[(4aR,7aR)-2-Amino-6-benzoyl-3-méthyl-4-oxo-3,4,4a,5,6,7-hexahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]-3-thiényl}benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 3-[5-[(4aR,7aR)-2-amino-6-benzoyl-3,4,4a,5,6,7-hexahydro-3-methyl-4-oxo-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]-3-thienyl]- [ACD/Index Name]
10J

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

Density: 1.4±0.1 g/cm3
Boiling Point: 644.7±65.0 °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: 343.7±34.3 °C
Index of Refraction: 1.728
Molar Refractivity: 129.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 6.76
ACD/KOC (pH 5.5): 80.66
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.35
ACD/KOC (pH 7.4): 481.43
Polar Surface Area: 129 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 62.8±7.0 dyne/cm
Molar Volume: 325.5±7.0 cm3

Click to predict properties on the Chemicalize site


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