ethyl (Z)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4-(4-methylpyridin-1-ium-1-yl)-5-methylsulfanyl-3-oxopent-4-enoate bromide

C20H28BrNO5S2 — CID 11477655

IUPACethyl (Z)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4-(4-methylpyridin-1-ium-1-yl)-5-methylsulfanyl-3-oxopent-4-enoate bromide
SMILESCCOC(=O)CC(=O)/C(=C(\SC)SCC(=O)OC(C)(C)C)[n+]1ccc(C)cc1.[Br-]
InChIInChI=1S/C20H28NO5S2.BrH/c1-7-25-16(23)12-15(22)18(21-10-8-14(2)9-11-21)19(27-6)28-13-17(24)26-20(3,4)5;/h8-11H,7,12-13H2,1-6H3;1H/q+1;/p-1/b19-18-;
InChIKeyOZBVTYBHUKPKJE-TVWXOORISA-M
MW506.48 g/mol
LogP0.37
Rot. Bonds9

About ethyl (Z)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4-(4-methylpyridin-1-ium-1-yl)-5-methylsulfanyl-3-oxopent-4-enoate bromide

ethyl (Z)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4-(4-methylpyridin-1-ium-1-yl)-5-methylsulfanyl-3-oxopent-4-enoate bromide (PubChem CID 11477655) has the molecular formula C20H28BrNO5S2 and a molecular weight of 506.48 g/mol. Its IUPAC name is ethyl (Z)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4-(4-methylpyridin-1-ium-1-yl)-5-methylsulfanyl-3-oxopent-4-enoate bromide.

Molecular Properties

Compound Nameethyl (Z)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4-(4-methylpyridin-1-ium-1-yl)-5-methylsulfanyl-3-oxopent-4-enoate bromide
PubChem CID11477655
Molecular FormulaC20H28BrNO5S2
Molecular Weight506.48 g/mol
Exact Mass505.06
IUPAC Nameethyl (Z)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4-(4-methylpyridin-1-ium-1-yl)-5-methylsulfanyl-3-oxopent-4-enoate bromide
SMILESCCOC(=O)CC(=O)/C(=C(\SC)SCC(=O)OC(C)(C)C)[n+]1ccc(C)cc1.[Br-]
InChIInChI=1S/C20H28NO5S2.BrH/c1-7-25-16(23)12-15(22)18(21-10-8-14(2)9-11-21)19(27-6)28-13-17(24)26-20(3,4)5;/h8-11H,7,12-13H2,1-6H3;1H/q+1;/p-1/b19-18-;
InChIKeyOZBVTYBHUKPKJE-TVWXOORISA-M
XLogP0.37
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.48
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl (Z)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4-(4-methylpyridin-1-ium-1-yl)-5-methylsulfanyl-3-oxopent-4-enoate bromide with MolForge

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Related Compounds

tert-butyl 4-methylpyridin-1-ium-1-carboxylate
CID 151629793
tert-butyl 3-oxobutanoate;ethyl 3-oxopentanoate
CID 174823167
tert-butyl 2-butanoylsulfanylacetate
CID 545929
(E)-1,3-dimethoxy-2-(4-methylpyridin-1-ium-1-yl)-3-oxoprop-1-en-1-olate
CID 12684156
tert-butyl 3-[bis(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate
CID 142661565
1-O-tert-butyl 2-O,3-O-diethyl (Z)-1-phenylmethoxyprop-1-ene-1,2,3-tricarboxylate
CID 178171667
ethyl 3-[2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-3-oxopropanoate
CID 174446846
ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18614834
tert-butyl 2-(4-amino-2-methylphenyl)sulfanylacetate
CID 43302830
tert-butyl 2-[2-(4-aminophenyl)-2-hydroxyethyl]sulfanylacetate
CID 116686958
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
ethyl 2-[4-[(tert-butylamino)methyl]phenyl]sulfanylacetate
CID 63808211

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4-(4-methylpyridin-1-ium-1-yl)-5-methylsulfanyl-3-oxopent-4-enoate bromide?
The IUPAC name of ethyl (Z)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4-(4-methylpyridin-1-ium-1-yl)-5-methylsulfanyl-3-oxopent-4-enoate bromide (CID 11477655) is ethyl (Z)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4-(4-methylpyridin-1-ium-1-yl)-5-methylsulfanyl-3-oxopent-4-enoate bromide.
What is the SMILES notation for ethyl (Z)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4-(4-methylpyridin-1-ium-1-yl)-5-methylsulfanyl-3-oxopent-4-enoate bromide?
The canonical SMILES for ethyl (Z)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4-(4-methylpyridin-1-ium-1-yl)-5-methylsulfanyl-3-oxopent-4-enoate bromide is CCOC(=O)CC(=O)/C(=C(\SC)SCC(=O)OC(C)(C)C)[n+]1ccc(C)cc1.[Br-].
What is the InChIKey of ethyl (Z)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4-(4-methylpyridin-1-ium-1-yl)-5-methylsulfanyl-3-oxopent-4-enoate bromide?
The InChIKey is OZBVTYBHUKPKJE-TVWXOORISA-M. The full InChI is InChI=1S/C20H28NO5S2.BrH/c1-7-25-16(23)12-15(22)18(21-10-8-14(2)9-11-21)19(27-6)28-13-17(24)26-20(3,4)5;/h8-11H,7,12-13H2,1-6H3;1H/q+1;/p-1/b19-18-;.
What are the key properties of ethyl (Z)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4-(4-methylpyridin-1-ium-1-yl)-5-methylsulfanyl-3-oxopent-4-enoate bromide?
ethyl (Z)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4-(4-methylpyridin-1-ium-1-yl)-5-methylsulfanyl-3-oxopent-4-enoate bromide has a molecular weight of 506.48 g/mol, XLogP of 0.37, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-4-(4-methylpyridin-1-ium-1-yl)-5-methylsulfanyl-3-oxopent-4-enoate bromide is sourced from PubChem (CID 11477655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).