(2S,3S)-2-(4-Methoxyphenyl)-5-[2-(Methylamino)Ethyl]-4-Oxo-2,3,4,5-Tetrahydro-1,5-Benzothiazepin-3-Yl Acetate

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Formula C21H24N2O4S
IUPAC Name [(2s,3s)-2-(4-methoxyphenyl)-5-[2-(methylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
Molecular Mass 400.491 g·mol−1
Heat of Formation -483.9 ± 16.7 kJ·mol−1
Dipole Moment 1.28 ± 1.08 D
Volume 463.0 Å 3
Surface Area 387.83 Å 2
HOMO Energy -8.72 ± 0.55 eV
LUMO Energy -0.69 ± eV
Point Group Symmetry C1
Synonyms
  • 1,5-benzothiazepin-4(5h)-one, 3-(acetyloxy)-2,3-dihydro-2-(4-methoxyphenyl)-5-(2-(methylamino)ethyl)-, (2s,3s)-
  • 1,5-benzothiazepin-4(5h)-one, 3-(acetyloxy)-2,3-dihydro-2-(4-methoxyphenyl)-5-(2-(methylamino)ethyl)-, cis-
  • [(2s,3s)-2-(4-methoxyphenyl)-5-(2-methylaminoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
  • [(2s,3s)-2-(4-methoxyphenyl)-5-(2-methylaminoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ethanoate
  • acetic acid [(2s,3s)-2-(4-methoxyphenyl)-5-(2-methylaminoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ester
  • acetic acid [(2s,3s)-4-keto-2-(4-methoxyphenyl)-5-(2-methylaminoethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] ester
  • cis-3-(acetyloxy)-2,3-dihydro-2-(4-methoxyphenyl)-5-(2-(methylamino)ethyl)-1,5-benzothiazepin-4(5h)-one
  • n-demethyldiltiazem
  • n-desmethyldiltiazem
  • n-monodemethyldiltiazem
CAS Number(s)
  • 86408-45-9
  • 85100-17-0
InChIKey YOMLDISQSWWYOT-UXHICEINSA-N
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