2-[(2S,3S)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethyl-azanium

Systemtic Name: 2-[(2S,3S)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethyl-azanium Openeye Name: 2-[(2S,3S)-3-acetoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethyl-ammonium CAS Name: 2-[(2S,3S)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethylammonium IUPAC Name: 2-[(2S,3S)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethylazanium Traditional Name: 2-[(2S,3S)-3-acetoxy-4-keto-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethyl-ammonium Formula: C22H27N2O4S+ MolecularWeight: 415.52578

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CC[NH+](C)C)C3=CC=C(C=C3)OC

Isomeric SMILES

CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CC[NH+](C)C)C3=CC=C(C=C3)OC

InChI

InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/p+1/t20-,21+/m1/s1