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

Systemtic Name: [2-oxidanylidene-2-(thiophen-2-ylmethylamino)ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-oxo-2-(2-thienylmethylamino)ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] ester IUPAC Name: [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-keto-2-(2-thenylamino)ethyl] ester Formula: C20H23N3O5S MolecularWeight: 417.47872

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)NCC3=CC=CS3)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)NCC3=CC=CS3)[N+](=O)[O-]

InChI

InChI=1S/C20H23N3O5S/c24-19(21-13-16-6-5-11-29-16)14-28-20(25)15-7-8-17(18(12-15)23(26)27)22-9-3-1-2-4-10-22/h5-8,11-12H,1-4,9-10,13-14H2,(H,21,24)