[2-(azepan-1-yl)-2-oxidanylidene-ethyl] 2-(4-methylsulfanyl-3-nitro-phenyl)carbonylbenzoate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 2-(4-methylsulfanyl-3-nitro-phenyl)carbonylbenzoate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 2-(4-methylsulfanyl-3-nitro-benzoyl)benzoate CAS Name: 2-[[4-(methylthio)-3-nitrophenyl]-oxomethyl]benzoic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate Traditional Name: 2-[4-(methylthio)-3-nitro-benzoyl]benzoic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C23H24N2O6S MolecularWeight: 456.51146

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2C(=O)OCC(=O)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2C(=O)OCC(=O)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C23H24N2O6S/c1-32-20-11-10-16(14-19(20)25(29)30)22(27)17-8-4-5-9-18(17)23(28)31-15-21(26)24-12-6-2-3-7-13-24/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3