7-Acetoxy-6-(P-Methoxyphenyl)Pyrrolo(2,1-D)(1,5)Benzothiazepine

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Properties Simple | Detailed

Formula C21H17NO3S
IUPAC Name [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] acetate
Molecular Mass 363.430 g·mol−1
Heat of Formation -121.8 ± 16.7 kJ·mol−1
Dipole Moment 3.33 ± 1.08 D
Volume 418.09 Å 3
Surface Area 350.14 Å 2
HOMO Energy -8.34 ± 0.55 eV
LUMO Energy -0.67 ± eV
Point Group Symmetry C1
Synonyms
  • 6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl acetate
  • 6-admpb
  • 7-acetoxy-6,7-dihydro-6-(4-methoxyphenyl)pyrrolo(2,1-d)(1,5)benzothiazepine
  • [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] ethanoate
  • acetic acid [6-(4-methoxyphenyl)-7-pyrrolo[2,1-d][1,5]benzothiazepinyl] ester
  • acetic acid [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] ester
  • pyrrolo(2,1-d)(1,5)benzothiazepin-7-ol, 6-(4-methoxyphenyl)-, acetate (ester)
CAS Number(s)
  • 131403-76-4
InChIKey NCWRHYSPTPPIQP-UHFFFAOYSA-N
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