(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(furan-2-ylcarbonylamino)-4-methylsulfanyl-butanoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(furan-2-ylcarbonylamino)-4-methylsulfanyl-butanoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(furan-2-carbonylamino)-4-methylsulfanyl-butanoate CAS Name: 2-[[2-furanyl(oxo)methyl]amino]-4-(methylthio)butanoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate Traditional Name: 2-(2-furoylamino)-4-(methylthio)butyric acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C19H20N2O8S MolecularWeight: 436.4357

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)OCC1=C2C(=CC(=C1)[N+](=O)[O-])COCO2)NC(=O)C3=CC=CO3

Isomeric SMILES

CSCCC(C(=O)OCC1=C2C(=CC(=C1)[N+](=O)[O-])COCO2)NC(=O)C3=CC=CO3

InChI

InChI=1S/C19H20N2O8S/c1-30-6-4-15(20-18(22)16-3-2-5-27-16)19(23)28-10-13-8-14(21(24)25)7-12-9-26-11-29-17(12)13/h2-3,5,7-8,15H,4,6,9-11H2,1H3,(H,20,22)