[2-oxidanylidene-2-(thiophen-2-ylmethylamino)ethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-(thiophen-2-ylmethylamino)ethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitro-benzoate Openeye Name: [2-oxo-2-(2-thienylmethylamino)ethyl] 4-(3,5-dimethyl-1-piperidyl)-3-nitro-benzoate CAS Name: 4-(3,5-dimethyl-1-piperidinyl)-3-nitrobenzoic acid [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] ester IUPAC Name: [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate Traditional Name: 4-(3,5-dimethylpiperidino)-3-nitro-benzoic acid [2-keto-2-(2-thenylamino)ethyl] ester Formula: C21H25N3O5S MolecularWeight: 431.5053

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(CN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)NCC3=CC=CS3)[N+](=O)[O-])C

Isomeric SMILES

CC1CC(CN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)NCC3=CC=CS3)[N+](=O)[O-])C

InChI

InChI=1S/C21H25N3O5S/c1-14-8-15(2)12-23(11-14)18-6-5-16(9-19(18)24(27)28)21(26)29-13-20(25)22-10-17-4-3-7-30-17/h3-7,9,14-15H,8,10-13H2,1-2H3,(H,22,25)