ChemSpider 2D Image | Ethyl 2-[({[3-(3,5-dimethylphenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C31H30N4O4S2

Ethyl 2-[({[3-(3,5-dimethylphenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

  • Molecular FormulaC31H30N4O4S2
  • Average mass586.724 Da
  • Monoisotopic mass586.170837 Da
  • ChemSpider ID3437210

More details:

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

2-[(2-{[3-(3,5-Diméthylphényl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acétyl)amino]-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 2-[[2-[[3-(3,5-dimethylphenyl)-4,5-dihydro-4-oxo-3H-pyrimido[5,4-b]indol-2-yl]thio]acetyl]amino]-4,5,6,7-tetrahydro-, ethyl ester [ACD/Index Name]
Ethyl 2-[({[3-(3,5-dimethylphenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-[({[3-(3,5-dimethylphenyl)-4-oxo-4,5-dihydro-3H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetyl)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: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.723
Molar Refractivity: 162.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 7.88
ACD/LogD (pH 5.5): 6.82
ACD/BCF (pH 5.5): 89820.57
ACD/KOC (pH 5.5): 122237.77
ACD/LogD (pH 7.4): 6.82
ACD/BCF (pH 7.4): 89818.30
ACD/KOC (pH 7.4): 122234.68
Polar Surface Area: 157 Å2
Polarizability: 64.3±0.5 10-24cm3
Surface Tension: 57.8±7.0 dyne/cm
Molar Volume: 409.3±7.0 cm3

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