Clentiazem

Molecule SVG Image

Properties Simple | Detailed

Formula C22H25ClN2O4S
IUPAC Name [(2s,3s)-8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
Molecular Mass 448.963 g·mol−1
Heat of Formation -534.9 ± 16.7 kJ·mol−1
Dipole Moment 2.35 ± 1.08 D
Volume 512.33 Å 3
Surface Area 424.1 Å 2
HOMO Energy -8.68 ± 0.55 eV
LUMO Energy -0.99 ± eV
Point Group Symmetry C1
Synonyms
  • (+)-cis-2-(4-methoxyphenyl)-3-acetoxy-5-(2-(n,n-dimethylamino)ethyl)-8-chloro-2,3-dihydro-1,5-benzothiazepin-4(5h)-one
  • 1,5-benzothiazepin-4(5h)-one, 3-(acetyloxy)-8-chloro-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-, (25-cis)-
  • 1,5-benzothiazepin-4(5h)-one, 3-(acetyloxy)-8-chloro-5-(2-(dimethylamino)ethyl)-2,3-dihydro-2-(4-methoxyphenyl)-, (2s,3s)-
  • [(2s,3s)-8-chloro-5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
  • [(2s,3s)-8-chloro-5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ethanoate
  • acetic acid [(2s,3s)-8-chloro-5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ester
  • acetic acid [(2s,3s)-8-chloro-5-(2-dimethylaminoethyl)-4-keto-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] ester
  • pdsp1_000173
  • pdsp2_000172
CAS Number(s)
  • 96125-53-0
InChIKey GYKFWCDBQAFCLJ-RTWAWAEBSA-N
QR Code Generate QR Code
Links PubChem Wikipedia ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements C Cl H O N S