O1-ethyl O3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxidanylidene-ethyl] 5-nitrobenzene-1,3-dicarboxylate

Systemtic Name: O1-ethyl O3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxidanylidene-ethyl] 5-nitrobenzene-1,3-dicarboxylate Openeye Name: O1-ethyl O3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxo-ethyl] 5-nitrobenzene-1,3-dicarboxylate CAS Name: 5-nitrobenzene-1,3-dicarboxylic acid O1-ethyl ester O3-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] ester IUPAC Name: 1-O-ethyl 3-O-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate Traditional Name: 5-nitrobenzene-1,3-dicarboxylic acid O1-ethyl ester O3-[2-keto-2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethyl] ester Formula: C22H22N2O7S MolecularWeight: 458.48428

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC(=C1)C(=O)OCC(=O)N2CCC(SC3=CC=CC=C32)C)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=CC(=CC(=C1)C(=O)OCC(=O)N2CCC(SC3=CC=CC=C32)C)[N+](=O)[O-]

InChI

InChI=1S/C22H22N2O7S/c1-3-30-21(26)15-10-16(12-17(11-15)24(28)29)22(27)31-13-20(25)23-9-8-14(2)32-19-7-5-4-6-18(19)23/h4-7,10-12,14H,3,8-9,13H2,1-2H3