ChemSpider 2D Image | Ethyl 2-[({[3-(4-nitrophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl}acetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate | C26H26N4O6S3

Ethyl 2-[({[3-(4-nitrophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl}acetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

  • Molecular FormulaC26H26N4O6S3
  • Average mass586.703 Da
  • Monoisotopic mass586.101440 Da
  • ChemSpider ID3313032

More details:

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

2-[(2-{[3-(4-Nitrophényl)-4-oxo-3,4,6,7-tétrahydrothiéno[3,2-d]pyrimidin-2-yl]sulfanyl}acétyl)amino]-5,6,7,8-tétrahydro-4H-cyclohepta[b]thiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4H-Cyclohepta[b]thiophene-3-carboxylic acid, 5,6,7,8-tetrahydro-2-[[2-[[3,4,6,7-tetrahydro-3-(4-nitrophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]thio]acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 2-[({[3-(4-nitrophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl}acetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-[({[3-(4-nitrophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl}acetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]
ethyl 2-(2-((3-(4-nitrophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

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: 1.750
Molar Refractivity: 152.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 7.09
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 5037.44
ACD/KOC (pH 5.5): 15546.57
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 5037.35
ACD/KOC (pH 7.4): 15546.28
Polar Surface Area: 213 Å2
Polarizability: 60.5±0.5 10-24cm3
Surface Tension: 69.4±7.0 dyne/cm
Molar Volume: 374.4±7.0 cm3

Click to predict properties on the Chemicalize site


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