N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-yl-ethyl]-4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

Systemtic Name: N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-yl-ethyl]-4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide Openeye Name: N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-yl-ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide CAS Name: N-[(2S)-2-(4-methoxyphenyl)-2-(4-morpholin-4-iumyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide IUPAC Name: N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide Traditional Name: 4-keto-N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-yl-ethyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide Formula: C23H28N3O4S+ MolecularWeight: 442.55112

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C(CNC(=O)C2=CC3=C(C=C2)SCCC(=O)N3)[NH+]4CCOCC4

Isomeric SMILES

COC1=CC=C(C=C1)[C@@H](CNC(=O)C2=CC3=C(C=C2)SCCC(=O)N3)[NH+]4CCOCC4

InChI

InChI=1S/C23H27N3O4S/c1-29-18-5-2-16(3-6-18)20(26-9-11-30-12-10-26)15-24-23(28)17-4-7-21-19(14-17)25-22(27)8-13-31-21/h2-7,14,20H,8-13,15H2,1H3,(H,24,28)(H,25,27)/p+1/t20-/m1/s1