6-(2-Chlorophenyl)-N-(4-Methoxyphenyl)-1-Methyl-7,10-Dihydro-4H-Pyrido[4',3':4,5]Thieno[3,2-F][1,2,4]Triazolo[4,3-A][1,4]Diazepine-9(8H)-Carbothioamide

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Properties Simple | Detailed

Formula C26H23ClN6OS2
IUPAC Name 6-(2-chlorophenyl)-n-(4-methoxyphenyl)-1-methyl-7,10-dihydro-4h-pyrido[4',3':4,5]thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-9(8h)-carbothioamide
Molecular Mass 535.083 g·mol−1
Heat of Formation 490.3 ± 16.7 kJ·mol−1
Dipole Moment 11.02 ± 1.08 D
Volume 589.95 Å 3
Surface Area 462.73 Å 2
HOMO Energy -8.47 ± 0.55 eV
LUMO Energy 0.58 ± eV
Point Group Symmetry C1
Synonyms
  • 4h-pyrido(4',3'-4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9(8h)-carbothioamide, 6-(2-chlorophenyl)-7,10-dihydro-n-(4-methoxyphenyl)-1-methyl-
  • 4h-pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-9(8h)-carbothioamide, 7,10-dihydro-6-(2-chlorophenyl)-n-(4-methoxyphenyl)-1-methyl-
  • 6-(2-chlorophenyl)-9-((4-methoxyphenyl)thiocarbamoyl)-1-methyl-7,8,9,10-tetrahydro-4h-pyrido(4',3'-4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine
  • 6-(o-chlorophenyl)-7,10-dihydro-1-methylthio-4h-pyrido(4',3':4,5)thieno(3,2-f)-s-triazolo(4,3-a)(1,4)diazepine-9(8h)-carboxy-p-anisidide
  • bn 50730
  • bn-50730
  • rocepafant
CAS Number(s)
  • 132418-36-1
  • 132579-32-9
InChIKey WBGAFGNZNGJVNW-UHFFFAOYSA-N
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