ethyl 2-[[2-(azepan-1-yl)-5-nitro-phenyl]carbonylamino]-5-ethyl-thiophene-3-carboxylate

Systemtic Name: ethyl 2-[[2-(azepan-1-yl)-5-nitro-phenyl]carbonylamino]-5-ethyl-thiophene-3-carboxylate Openeye Name: ethyl 2-[[2-(azepan-1-yl)-5-nitro-benzoyl]amino]-5-ethyl-thiophene-3-carboxylate CAS Name: 2-[[[2-(1-azepanyl)-5-nitrophenyl]-oxomethyl]amino]-5-ethyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[[2-(azepan-1-yl)-5-nitrobenzoyl]amino]-5-ethylthiophene-3-carboxylate Traditional Name: 2-[[2-(azepan-1-yl)-5-nitro-benzoyl]amino]-5-ethyl-thiophene-3-carboxylic acid ethyl ester Formula: C22H27N3O5S MolecularWeight: 445.53188

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=C(S1)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCCCCC3)C(=O)OCC

Isomeric SMILES

CCC1=CC(=C(S1)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCCCCC3)C(=O)OCC

InChI

InChI=1S/C22H27N3O5S/c1-3-16-14-18(22(27)30-4-2)21(31-16)23-20(26)17-13-15(25(28)29)9-10-19(17)24-11-7-5-6-8-12-24/h9-10,13-14H,3-8,11-12H2,1-2H3,(H,23,26)