dimethyl 2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate

C17H16N2O6S — CID 2413727

IUPACdimethyl 2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2cccc[n+]2[O-])c1
InChIInChI=1S/C17H16N2O6S/c1-24-16(21)11-6-7-12(17(22)25-2)13(9-11)18-14(20)10-26-15-5-3-4-8-19(15)23/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyXXWZVUNFJGSXBA-UHFFFAOYSA-N
MW376.39 g/mol
LogP1.62
Rot. Bonds6

About dimethyl 2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 2413727) has the molecular formula C17H16N2O6S and a molecular weight of 376.39 g/mol. Its IUPAC name is dimethyl 2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate
PubChem CID2413727
Molecular FormulaC17H16N2O6S
Molecular Weight376.39 g/mol
Exact Mass376.07
IUPAC Namedimethyl 2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2cccc[n+]2[O-])c1
InChIInChI=1S/C17H16N2O6S/c1-24-16(21)11-6-7-12(17(22)25-2)13(9-11)18-14(20)10-26-15-5-3-4-8-19(15)23/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyXXWZVUNFJGSXBA-UHFFFAOYSA-N
XLogP1.62
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Benzoic acid, 3-((3-pyridinylcarbonyl)amino)-, methyl ester, N-oxide
CID 47522
Methyl 3-nitro-4-(pyridin-2-ylthio)benzoate
CID 726084
Methyl 2-[2-(pyridin-2-ylsulfanyl)acetamido]benzoate
CID 667093
[5-(4-Fluorophenylcarbamoyl)Pyridin-2-Ylsulfanyl]Acetic Acid 3-Fluoro-Benzyl Ester
CID 15980787
Methyl 3,5-dibromo-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate
CID 24991112
Methyl 2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]benzoate
CID 46897356
Dimethyl 2-(pyridine-3-carbonylamino)benzene-1,4-dicarboxylate
CID 743331
Methyl 2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate
CID 1536390
Ethyl 2-({2-[(4-methylphenyl)amino]-2-oxoethyl}thio)nicotinate
CID 3622783
Ethyl 2-{[(benzylcarbamoyl)methyl]sulfanyl}pyridine-3-carboxylate
CID 3632171
Methyl 4-chloro-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate
CID 24991111
Benzoic acid, 3-((4-pyridinylcarbonyl)amino)-, methyl ester, N-oxide
CID 47523

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate (CID 2413727) is dimethyl 2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2cccc[n+]2[O-])c1.
What is the InChIKey of dimethyl 2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is XXWZVUNFJGSXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6S/c1-24-16(21)11-6-7-12(17(22)25-2)13(9-11)18-14(20)10-26-15-5-3-4-8-19(15)23/h3-9H,10H2,1-2H3,(H,18,20).
What are the key properties of dimethyl 2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 376.39 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 2413727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).