[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-keto-ethyl] ester Formula: C20H20N2O7S MolecularWeight: 432.447

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)OCC(=O)NCCC2=CC3=C(C=C2)OCCO3)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)OCC(=O)NCCC2=CC3=C(C=C2)OCCO3)[N+](=O)[O-]

InChI

InChI=1S/C20H20N2O7S/c1-30-18-5-3-14(11-15(18)22(25)26)20(24)29-12-19(23)21-7-6-13-2-4-16-17(10-13)28-9-8-27-16/h2-5,10-11H,6-9,12H2,1H3,(H,21,23)