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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(C2=CC=CC=C2S1)C(=O)COC3=C(C=C(C=C3)C(=O)OC)[N+](=O)[O-]

Isomeric SMILES

CC1CCN(C2=CC=CC=C2S1)C(=O)COC3=C(C=C(C=C3)C(=O)OC)[N+](=O)[O-]

InChI

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