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

Systemtic Name: (4-oxidanylidene-4-thiophen-2-yl-butyl) 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [4-oxo-4-(2-thienyl)butyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid (4-oxo-4-thiophen-2-ylbutyl) ester IUPAC Name: (4-oxo-4-thiophen-2-ylbutyl) 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [4-keto-4-(2-thienyl)butyl] ester Formula: C21H24N2O5S MolecularWeight: 416.49066

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H24N2O5S/c24-19(20-8-6-14-29-20)7-5-13-28-21(25)16-9-10-17(18(15-16)23(26)27)22-11-3-1-2-4-12-22/h6,8-10,14-15H,1-5,7,11-13H2