(2S,3S)-5-(2-(Isopropyl(Methyl)Amino)Ethyl)-2-(4-Methoxyphenyl)-4-Oxo-2,3,4,5-Tetrahydro-1,5-Benzothiazepin-3-Yl Acetate

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Properties Simple | Detailed

Formula C24H30N2O4S
IUPAC Name [(2s,3s)-5-[2-[isopropyl(methyl)amino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
Molecular Mass 442.571 g·mol−1
Heat of Formation -548.7 ± 16.7 kJ·mol−1
Dipole Moment 1.75 ± 1.08 D
Volume 536.47 Å 3
Surface Area 422.88 Å 2
HOMO Energy -8.64 ± 0.55 eV
LUMO Energy -0.66 ± eV
Point Group Symmetry C1
Synonyms
  • (+)-(2s,3s)-2,3-dihydro-3-hydroxy-5-(2-(isopropylmethylamino)ethyl)-2-(p-methoxyphenyl)-1,5-benzothiazepin-4(5h)-one acetate (ester)
  • 1,5-benzothiazepin-4(5h)-one, 3-(acetyloxy)-2,3-dihydro-2-(4-methoxyphenyl)-5-(2-(methyl(1-methylethyl)amino)ethyl)-, cis-(+)-
  • [(2s,3s)-2-(4-methoxyphenyl)-5-[2-(methyl-propan-2-yl-amino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ethanoate
  • [(2s,3s)-2-(4-methoxyphenyl)-5-[2-(methyl-propan-2-ylamino)ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
  • [(2s,3s)-5-[2-(isopropyl-methyl-amino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
  • acetic acid [(2s,3s)-5-[2-(isopropyl-methyl-amino)ethyl]-4-keto-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] ester
  • acetic acid [(2s,3s)-5-[2-(isopropyl-methylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ester
  • siratiazem
CAS Number(s)
  • 138778-28-6
InChIKey VVZILLNNYUUOIY-PKTZIBPZSA-N
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