1-[6-(2-Chlorophenyl)-1-Methyl-7,10-Dihydro-4H-Pyrido[4',3':4,5]Thieno[3,2-F][1,2,4]Triazolo[4,3-A][1,4]Diazepin-9(8H)-Yl]-2-[(3,4-Dimethoxyphenyl)Sulfanyl]Ethanethione

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Properties Simple | Detailed

Formula C28H26ClN5O2S3
IUPAC Name 1-[9-(2-chlorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-14-yl]-2-(3,4-dimethoxyphenyl)sulfanyl-ethanethione
Molecular Mass 596.186 g·mol−1
Heat of Formation 294.7 ± 16.7 kJ·mol−1
Dipole Moment 6.80 ± 1.08 D
Volume 646.89 Å 3
Surface Area 441.47 Å 2
HOMO Energy -8.47 ± 0.55 eV
LUMO Energy 1.52 ± 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, 6-(2-chlorophenyl)-9-(2-((3,4-dimethoxyphenyl)thio)-1-thioxoethyl)-7,8,9,10-tetrahydro-1-methyl-
  • bn 50739
  • bn-50739
  • tetrahydro-4,7,8,10 methyl-(chloro-2-phenyl)-6-((3,4-dimethoxyphenyl)thio)methylthiocarbonyl-9-pyrido(4',3'-4,5)thieno(3,2-f)triazolo-1,2,4(4,3-a)diazepine-1,4
CAS Number(s)
  • 128672-07-1
InChIKey MRVWRDZEYURFSW-UHFFFAOYSA-N
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