ChemSpider 2D Image | MS417 | C20H19ClN4O2S

MS417

  • Molecular FormulaC20H19ClN4O2S
  • Average mass414.909 Da
  • Monoisotopic mass414.091736 Da
  • ChemSpider ID28190774

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[(6S)-4-(4-Chlorophényl)-2,3,9-triméthyl-6H-thiéno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazépin-6-yl]acétate de méthyle [French] [ACD/IUPAC Name]
6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid, 4-(4-chlorophenyl)-2,3,9-trimethyl-, methyl ester, (6S)- [ACD/Index Name]
916489-36-6 [RN]
Methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate [ACD/IUPAC Name]
Methyl-[(6S)-4-(4-chlorphenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetat [German] [ACD/IUPAC Name]
MS417
(6S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetic acid methyl ester
(S)-methyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate
0S6
GTPL 7512
More...
  • Miscellaneous

    • Chemical Class:

      A member of the class of thienotriazolodiazepines that is the methyl ester of [(6<stereo>S</stereo>)-4-(4-chlorophenyl)-2,3,9-trimethyl-6<element>H</element>-thieno[3,2-<ital>f</ital>][1,2,4]triazolo[ 4,3-<ital>a</ital>][1,4]diazepin-6-yl]acetic acid. A bromodomain and extra-terminal domain (BET)-specific inhibitor that belongs to a group of thienodiazepine-based compounds ChEBI CHEBI:83406
      A member of the class of thienotriazolodiazepines that is the methyl ester of [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid. A bromodoma in and extra-terminal domain (BET)-specific inhibitor that belongs to a group of thienodiazepine-based compounds ChEBI CHEBI:83406

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

Density: 1.4±0.1 g/cm3
Boiling Point: 596.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 314.7±32.9 °C
Index of Refraction: 1.698
Molar Refractivity: 111.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 173.54
ACD/KOC (pH 5.5): 1394.75
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 173.65
ACD/KOC (pH 7.4): 1395.60
Polar Surface Area: 98 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 289.4±7.0 cm3

Click to predict properties on the Chemicalize site


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