ChemSpider 2D Image | 4-(3-Hydroxyphenyl)-N-[(6R)-3-(methoxycarbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-piperazinecarbimidothioic acid | C22H27N3O3S2

4-(3-Hydroxyphenyl)-N-[(6R)-3-(methoxycarbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-piperazinecarbimidothioic acid

  • Molecular FormulaC22H27N3O3S2
  • Average mass445.598 Da
  • Monoisotopic mass445.149384 Da
  • ChemSpider ID62684910

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(6R)-2-({[4-(3-Hydroxyphényl)-1-pipérazinyl]carbonothioyl}amino)-6-méthyl-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
4-(3-Hydroxyphenyl)-N-[(6R)-3-(methoxycarbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-piperazincarbimidothiosäure [German] [ACD/IUPAC Name]
4-(3-Hydroxyphenyl)-N-[(6R)-3-(methoxycarbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-piperazinecarbimidothioic acid [ACD/IUPAC Name]
Acide 4-(3-hydroxyphényl)-N-[(6R)-3-(méthoxycarbonyl)-6-méthyl-4,5,6,7-tétrahydro-1-benzothiophén-2-yl]-1-pipérazinecarbimidothioïque [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[[(1Z)-[4-(3-hydroxyphenyl)-1-piperazinyl]mercaptomethylene]amino]-6-methyl-, methyl ester, (6R)- [ACD/Index Name]
Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[[[4-(3-hydroxyphenyl)-1-piperazinyl]thioxomethyl]amino]-6-methyl-, methyl ester, (6R)- [ACD/Index Name]
Methyl (6R)-2-({[4-(3-hydroxyphenyl)-1-piperazinyl]carbonothioyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Methyl-(6R)-2-({[4-(3-hydroxyphenyl)-1-piperazinyl]carbonothioyl}amino)-6-methyl-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: 645.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 344.4±34.3 °C
Index of Refraction: 1.688
Molar Refractivity: 122.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 6.64
ACD/KOC (pH 5.5): 26.35
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 6.65
ACD/KOC (pH 7.4): 26.41
Polar Surface Area: 132 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 52.9±7.0 dyne/cm
Molar Volume: 321.3±7.0 cm3

Click to predict properties on the Chemicalize site


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