(2S,3R)-5-[2-(Dimethylamino)Ethyl]-8-Methyl-2-(4-Methylphenyl)-4-Oxo-2,3,4,5-Tetrahydro-1,5-Benzothiazepin-3-Yl Acetate

Molecule SVG Image

Properties Simple | Detailed

Formula C23H28N2O3S
IUPAC Name [(2s,3r)-5-[2-(dimethylamino)ethyl]-8-methyl-4-oxo-2-(p-tolyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
Molecular Mass 412.545 g·mol−1
Heat of Formation -423.3 ± 16.7 kJ·mol−1
Dipole Moment 5.12 ± 1.08 D
Volume 501.28 Å 3
Surface Area 404.43 Å 2
HOMO Energy -8.68 ± 0.55 eV
LUMO Energy -0.57 ± eV
Point Group Symmetry C1
Synonyms
  • [(2s,3r)-5-(2-dimethylaminoethyl)-8-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
  • [(2s,3r)-5-(2-dimethylaminoethyl)-8-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ethanoate
  • acetic acid [(2s,3r)-5-(2-dimethylaminoethyl)-4-keto-8-methyl-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] ester
  • acetic acid [(2s,3r)-5-(2-dimethylaminoethyl)-8-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] ester
InChIKey FVGKAJGOHWOXLU-VXKWHMMOSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H S C O N