1-(azepan-1-yl)-2-[1-(2-methoxyphenyl)-5-nitro-benzimidazol-2-yl]sulfanyl-ethanone

Systemtic Name: 1-(azepan-1-yl)-2-[1-(2-methoxyphenyl)-5-nitro-benzimidazol-2-yl]sulfanyl-ethanone Openeye Name: 1-(azepan-1-yl)-2-[1-(2-methoxyphenyl)-5-nitro-benzimidazol-2-yl]sulfanyl-ethanone CAS Name: 1-(1-azepanyl)-2-[[1-(2-methoxyphenyl)-5-nitro-2-benzimidazolyl]thio]ethanone IUPAC Name: 1-(azepan-1-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone Traditional Name: 1-(azepan-1-yl)-2-[[1-(2-methoxyphenyl)-5-nitro-benzimidazol-2-yl]thio]ethanone Formula: C22H24N4O4S MolecularWeight: 440.51536

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1N2C3=C(C=C(C=C3)[N+](=O)[O-])N=C2SCC(=O)N4CCCCCC4

Isomeric SMILES

COC1=CC=CC=C1N2C3=C(C=C(C=C3)[N+](=O)[O-])N=C2SCC(=O)N4CCCCCC4

InChI

InChI=1S/C22H24N4O4S/c1-30-20-9-5-4-8-19(20)25-18-11-10-16(26(28)29)14-17(18)23-22(25)31-15-21(27)24-12-6-2-3-7-13-24/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3