methyl 4-methylsulfanyl-2-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]butanoate

Systemtic Name: methyl 4-methylsulfanyl-2-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]butanoate Openeye Name: methyl 4-methylsulfanyl-2-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]butanoate CAS Name: 4-(methylthio)-2-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-oxoprop-2-enyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-methylsulfanyl-2-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]butanoate Traditional Name: 4-(methylthio)-2-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)acryloyl]amino]butyric acid methyl ester Formula: C16H18N2O7S MolecularWeight: 382.38832

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)C=CC1=CC2=C(C=C1[N+](=O)[O-])OCO2

Isomeric SMILES

COC(=O)C(CCSC)NC(=O)/C=C/C1=CC2=C(C=C1[N+](=O)[O-])OCO2

InChI

InChI=1S/C16H18N2O7S/c1-23-16(20)11(5-6-26-2)17-15(19)4-3-10-7-13-14(25-9-24-13)8-12(10)18(21)22/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,17,19)/b4-3+