ChemSpider 2D Image | 2-(3-{(Z)-[1-(1,3-Benzodioxol-5-yl)-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile | C27H22N4O5S

2-(3-{(Z)-[1-(1,3-Benzodioxol-5-yl)-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

  • Molecular FormulaC27H22N4O5S
  • Average mass514.552 Da
  • Monoisotopic mass514.131104 Da
  • ChemSpider ID1075559

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(3-{(Z)-[1-(1,3-Benzodioxol-5-yl)-2,4,6-trioxotetrahydro-5(2H)-pyrimidinyliden]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-3-carbonitril [German] [ACD/IUPAC Name]
2-(3-{(Z)-[1-(1,3-Benzodioxol-5-yl)-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile [ACD/IUPAC Name]
2-(3-{(Z)-[1-(1,3-Benzodioxol-5-yl)-2,4,6-trioxotétrahydro-5(2H)-pyrimidinylidène]méthyl}-2,5-diméthyl-1H-pyrrol-1-yl)-4,5,6,7-tétrahydro-1-benzothiophène-3-carbonitrile [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carbonitrile, 2-[3-[(Z)-[1-(1,3-benzodioxol-5-yl)tetrahydro-2,4,6-trioxo-5(2H)-pyrimidinylidene]methyl]-2,5-dimethyl-1H-pyrrol-1-yl]-4,5,6,7-tetrahydro- [ACD/Index Name]
2-{3-[(1-(1,3-benzodioxol-5-yl)-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.753
Molar Refractivity: 137.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 607.50
ACD/KOC (pH 5.5): 3405.10
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 275.43
ACD/KOC (pH 7.4): 1543.79
Polar Surface Area: 142 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 64.6±7.0 dyne/cm
Molar Volume: 336.2±7.0 cm3

Click to predict properties on the Chemicalize site


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