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

Systemtic Name: methyl 2-[[4-(azepan-1-yl)-3-nitro-phenyl]carbonylamino]-4,5-dimethyl-thiophene-3-carboxylate Openeye Name: methyl 2-[[4-(azepan-1-yl)-3-nitro-benzoyl]amino]-4,5-dimethyl-thiophene-3-carboxylate CAS Name: 2-[[[4-(1-azepanyl)-3-nitrophenyl]-oxomethyl]amino]-4,5-dimethyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate Traditional Name: 2-[[4-(azepan-1-yl)-3-nitro-benzoyl]amino]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester Formula: C21H25N3O5S MolecularWeight: 431.5053

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25N3O5S/c1-13-14(2)30-20(18(13)21(26)29-3)22-19(25)15-8-9-16(17(12-15)24(27)28)23-10-6-4-5-7-11-23/h8-9,12H,4-7,10-11H2,1-3H3,(H,22,25)