[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxidanylidene-ethyl] 2-methoxy-5-nitro-benzoate

Systemtic Name: [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxidanylidene-ethyl] 2-methoxy-5-nitro-benzoate Openeye Name: [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxo-ethyl] 2-methoxy-5-nitro-benzoate CAS Name: 2-methoxy-5-nitrobenzoic acid [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] ester IUPAC Name: [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-methoxy-5-nitrobenzoate Traditional Name: 2-methoxy-5-nitro-benzoic acid [2-keto-2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethyl] ester Formula: C20H20N2O6S MolecularWeight: 416.4476

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(C2=CC=CC=C2S1)C(=O)COC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])OC

Isomeric SMILES

C[C@H]1CCN(C2=CC=CC=C2S1)C(=O)COC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])OC

InChI

InChI=1S/C20H20N2O6S/c1-13-9-10-21(16-5-3-4-6-18(16)29-13)19(23)12-28-20(24)15-11-14(22(25)26)7-8-17(15)27-2/h3-8,11,13H,9-10,12H2,1-2H3/t13-/m0/s1