[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[(2S)-2-ethyl-1-piperidyl]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[(2S)-2-ethyl-1-piperidinyl]-2-oxoethyl] ester IUPAC Name: [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-[(2S)-2-ethylpiperidino]-2-keto-ethyl] ester Formula: C17H22N2O5S MolecularWeight: 366.43198

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Descriptors Computed from Structure

Canonical SMILES:

CCC1CCCCN1C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CC[C@H]1CCCCN1C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C17H22N2O5S/c1-3-13-6-4-5-9-18(13)16(20)11-24-17(21)12-7-8-15(25-2)14(10-12)19(22)23/h7-8,10,13H,3-6,9,11H2,1-2H3/t13-/m0/s1