methyl 3-[2,5-dimethyl-3-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoyl]pyrrol-1-yl]propanoate

Systemtic Name: methyl 3-[2,5-dimethyl-3-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoyl]pyrrol-1-yl]propanoate Openeye Name: methyl 3-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]propanoate CAS Name: 3-[2,5-dimethyl-3-[2-[(1-oxido-2-pyridin-1-iumyl)thio]-1-oxoethyl]-1-pyrrolyl]propanoic acid methyl ester IUPAC Name: methyl 3-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]propanoate Traditional Name: 3-[2,5-dimethyl-3-[2-[(1-oxidopyridin-1-ium-2-yl)thio]acetyl]pyrrol-1-yl]propionic acid methyl ester Formula: C17H20N2O4S MolecularWeight: 348.4167

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CCC(=O)OC)C)C(=O)CSC2=CC=CC=[N+]2[O-]

Isomeric SMILES

CC1=CC(=C(N1CCC(=O)OC)C)C(=O)CSC2=CC=CC=[N+]2[O-]

InChI

InChI=1S/C17H20N2O4S/c1-12-10-14(13(2)18(12)9-7-17(21)23-3)15(20)11-24-16-6-4-5-8-19(16)22/h4-6,8,10H,7,9,11H2,1-3H3