ChemSpider 2D Image | Ethyl 4-[({[4-amino-5-(2-thienylsulfonyl)-2-pyrimidinyl]sulfanyl}acetyl)amino]benzoate | C19H18N4O5S3

Ethyl 4-[({[4-amino-5-(2-thienylsulfonyl)-2-pyrimidinyl]sulfanyl}acetyl)amino]benzoate

  • Molecular FormulaC19H18N4O5S3
  • Average mass478.565 Da
  • Monoisotopic mass478.043915 Da
  • ChemSpider ID22278983

More details:

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

4-[(2-{[4-Amino-5-(2-thiénylsulfonyl)-2-pyrimidinyl]sulfanyl}acétyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-[[4-amino-5-(2-thienylsulfonyl)-2-pyrimidinyl]thio]acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-[({[4-amino-5-(2-thienylsulfonyl)-2-pyrimidinyl]sulfanyl}acetyl)amino]benzoate [ACD/IUPAC Name]
Ethyl-4-[({[4-amino-5-(2-thienylsulfonyl)-2-pyrimidinyl]sulfanyl}acetyl)amino]benzoat [German] [ACD/IUPAC Name]
1040679-98-8 [RN]
ethyl 4-(2-((4-amino-5-(thiophen-2-ylsulfonyl)pyrimidin-2-yl)thio)acetamido)benzoate
ethyl 4-(2-{[4-amino-5-(thiophene-2-sulfonyl)pyrimidin-2-yl]sulfanyl}acetamido)benzoate

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

Density: 1.5±0.1 g/cm3
Boiling Point: 776.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.0±3.0 kJ/mol
Flash Point: 423.6±32.9 °C
Index of Refraction: 1.695
Molar Refractivity: 119.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 193.02
ACD/KOC (pH 5.5): 1505.36
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 193.01
ACD/KOC (pH 7.4): 1505.31
Polar Surface Area: 203 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 85.5±5.0 dyne/cm
Molar Volume: 310.1±5.0 cm3

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