ChemSpider 2D Image | Diethyl 5-(2,5-dimethyl-3-{[(7-methyl-4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}-1H-pyrrol-1-yl)isophthalate | C37H37N3O6S2

Diethyl 5-(2,5-dimethyl-3-{[(7-methyl-4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}-1H-pyrrol-1-yl)isophthalate

  • Molecular FormulaC37H37N3O6S2
  • Average mass683.836 Da
  • Monoisotopic mass683.212402 Da
  • ChemSpider ID4265661

More details:






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

1,3-Benzenedicarboxylic acid, 5-[3-[2-[(3,4,5,6,7,8-hexahydro-7-methyl-4-oxo-3-phenyl[1]benzothieno[2,3-d]pyrimidin-2-yl)thio]acetyl]-2,5-dimethyl-1H-pyrrol-1-yl]-, diethyl ester [ACD/Index Name]
5-(2,5-Diméthyl-3-{2-[(7-méthyl-4-oxo-3-phényl-3,4,5,6,7,8-hexahydro[1]benzothiéno[2,3-d]pyrimidin-2-yl)sulfanyl]acétyl}-1H-pyrrol-1-yl)isophtalate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 5-(2,5-dimethyl-3-{[(7-methyl-4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}-1H-pyrrol-1-yl)isophthalate [ACD/IUPAC Name]
Diethyl-5-(2,5-dimethyl-3-{[(7-methyl-4-oxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}-1H-pyrrol-1-yl)isophthalat [German] [ACD/IUPAC Name]
ethyl 3-{2,5-dimethyl-3-[2-(7-methyl-4-oxo-3-phenyl(3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d]pyrimidin-2-ylthio))acetyl]pyrrolyl}-5-(ethoxycarbonyl)benzoate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 845.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 122.9±3.0 kJ/mol
Flash Point: 465.4±37.1 °C
Index of Refraction: 1.668
Molar Refractivity: 189.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 9.67
ACD/LogD (pH 5.5): 7.75
ACD/BCF (pH 5.5): 456279.75
ACD/KOC (pH 5.5): 391245.78
ACD/LogD (pH 7.4): 7.75
ACD/BCF (pH 7.4): 456279.75
ACD/KOC (pH 7.4): 391245.78
Polar Surface Area: 161 Å2
Polarizability: 75.2±0.5 10-24cm3
Surface Tension: 51.8±7.0 dyne/cm
Molar Volume: 508.8±7.0 cm3

Click to predict properties on the Chemicalize site






Advertisement