[2-oxidanylidene-2-[[1-(phenylmethyl)pyrrolidin-3-yl]amino]ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-[[1-(phenylmethyl)pyrrolidin-3-yl]amino]ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[(1-benzylpyrrolidin-3-yl)amino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-oxo-2-[[1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl] ester IUPAC Name: [2-[(1-benzylpyrrolidin-3-yl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-[(1-benzylpyrrolidin-3-yl)amino]-2-keto-ethyl] ester Formula: C21H23N3O5S MolecularWeight: 429.48942

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)OCC(=O)NC2CCN(C2)CC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)OCC(=O)NC2CCN(C2)CC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O5S/c1-30-19-8-7-16(11-18(19)24(27)28)21(26)29-14-20(25)22-17-9-10-23(13-17)12-15-5-3-2-4-6-15/h2-8,11,17H,9-10,12-14H2,1H3,(H,22,25)