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

Systemtic Name: ethyl 3-[(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)carbonyl]-5-nitro-benzoate Openeye Name: ethyl 3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-5-nitro-benzoate CAS Name: 3-[(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-oxomethyl]-5-nitrobenzoic acid ethyl ester IUPAC Name: ethyl 3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-5-nitrobenzoate Traditional Name: 3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-5-nitro-benzoic acid ethyl ester Formula: C20H20N2O5S MolecularWeight: 400.4482

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H20N2O5S/c1-3-27-20(24)15-10-14(11-16(12-15)22(25)26)19(23)21-9-8-13(2)28-18-7-5-4-6-17(18)21/h4-7,10-13H,3,8-9H2,1-2H3