methyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate
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![methyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/e7fb21c77381492eb851e55353ea6cd1.png "methyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate")
methyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate
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CAS No:
731837-85-7
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Formula:
C21H20N2O4S
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Chemical Name:
methyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate
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Synonyms:
MLS000770477;SMR000343767;CHEMBL1734171;BDBM51366;cid_2411794;HMS2674N09;ZINC3296180;AKOS017003843;methyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate;Z18545774;2-[(2-{1-[4-(methoxycarbonyl)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-oxoethyl)sulfanyl]pyridin-1-ium-1-olate;4-[2,5-dimethyl-3-[2-[(1-oxido-2-pyridin-1-iumyl)thio]-1-oxoethyl]-1-pyrrolyl]benzoic acid methyl ester;4-[2,5-dimethyl-3-[2-[(1-oxidopyridin-1-ium-2-yl)thio]acetyl]pyrrol-1-yl]benzoic acid methyl ester;731837-85-7;methyl 4-[2,5-dimethyl-3-[2-(1-oxidanidylpyridin-1-ium-2-yl)sulfanylethanoyl]pyrrol-1-yl]benzoate
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CAS No:
methyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate Basic Attributes
396.5 g/mol
396.11437830 g/mol
Computed Properties
Molecular Weight:396.5
XLogP3:3.2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:7
Exact Mass:396.11437830
Monoisotopic Mass:396.11437830
Topological Polar Surface Area:99.1
Heavy Atom Count:28
Complexity:553
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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