(2-oxidanylidene-2-thiophen-2-yl-ethyl) 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: (2-oxidanylidene-2-thiophen-2-yl-ethyl) 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-oxo-2-(2-thienyl)ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid (2-oxo-2-thiophen-2-ylethyl) ester IUPAC Name: (2-oxo-2-thiophen-2-ylethyl) 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-keto-2-(2-thienyl)ethyl] ester Formula: C19H20N2O5S MolecularWeight: 388.4375

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)C3=CC=CS3)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)C3=CC=CS3)[N+](=O)[O-]

InChI

InChI=1S/C19H20N2O5S/c22-17(18-6-5-11-27-18)13-26-19(23)14-7-8-15(16(12-14)21(24)25)20-9-3-1-2-4-10-20/h5-8,11-12H,1-4,9-10,13H2