2-[[2-(azepan-1-yl)-5-nitro-phenyl]carbonylamino]-4,5-dimethyl-thiophene-3-carboxylic acid

Systemtic Name: 2-[[2-(azepan-1-yl)-5-nitro-phenyl]carbonylamino]-4,5-dimethyl-thiophene-3-carboxylic acid Openeye Name: 2-[[2-(azepan-1-yl)-5-nitro-benzoyl]amino]-4,5-dimethyl-thiophene-3-carboxylic acid CAS Name: 2-[[[2-(1-azepanyl)-5-nitrophenyl]-oxomethyl]amino]-4,5-dimethyl-3-thiophenecarboxylic acid IUPAC Name: 2-[[2-(azepan-1-yl)-5-nitrobenzoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid Traditional Name: 2-[[2-(azepan-1-yl)-5-nitro-benzoyl]amino]-4,5-dimethyl-3-thenoic acid Formula: C20H23N3O5S MolecularWeight: 417.47872

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC(=C1C(=O)O)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCCCCC3)C

Isomeric SMILES

CC1=C(SC(=C1C(=O)O)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCCCCC3)C

InChI

InChI=1S/C20H23N3O5S/c1-12-13(2)29-19(17(12)20(25)26)21-18(24)15-11-14(23(27)28)7-8-16(15)22-9-5-3-4-6-10-22/h7-8,11H,3-6,9-10H2,1-2H3,(H,21,24)(H,25,26)