(2S,3S)-5-[2-(Dimethylamino)Ethyl]-2-(4-Methoxyphenyl)-4-Oxo-2,3,4,5-Tetrahydronaphtho[1,2-B][1,4]Thiazepin-3-Yl Acetate

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Formula C26H28N2O4S
IUPAC Name [(2s,3s)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrobenzo[i][1,5]benzothiazepin-3-yl] acetate
Molecular Mass 464.577 g·mol−1
Heat of Formation 757.2 ± 16.7 kJ·mol−1
Dipole Moment 24.62 ± 1.08 D
Volume 540.57 Å 3
Surface Area 435.02 Å 2
HOMO Energy -5.08 ± 0.55 eV
LUMO Energy -2.57 ± eV
Point Group Symmetry C1
Synonyms
  • 3-(acetyloxy)-2,3-dihydro-2-(4-methoxyphenyl)-5-(2-(dimethylamino)ethyl)naphtho(1,2-b)1,4-thiazepin-4(5h)-one
  • naltiazem
  • naphtho(1,2-b)(1,4)thiazepin-4(5h)-one, 3-(acetyloxy)-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-, cis-(+)-
CAS Number(s)
  • 108383-95-5
InChIKey GWVJLVHNKMLXRM-RPWUZVMVSA-N
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