2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

C19H16N2O6S — CID 2937427

IUPAC2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCCOC(=O)c1ccccc1N1C(=O)CC(Sc2ncccc2C(=O)O)C1=O
InChIInChI=1S/C19H16N2O6S/c1-2-27-19(26)11-6-3-4-8-13(11)21-15(22)10-14(17(21)23)28-16-12(18(24)25)7-5-9-20-16/h3-9,14H,2,10H2,1H3,(H,24,25)
InChIKeyQUUZCKSCDMZEDK-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.38
Rot. Bonds6

About 2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (PubChem CID 2937427) has the molecular formula C19H16N2O6S and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
PubChem CID2937427
Molecular FormulaC19H16N2O6S
Molecular Weight400.41 g/mol
Exact Mass400.07
IUPAC Name2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCCOC(=O)c1ccccc1N1C(=O)CC(Sc2ncccc2C(=O)O)C1=O
InChIInChI=1S/C19H16N2O6S/c1-2-27-19(26)11-6-3-4-8-13(11)21-15(22)10-14(17(21)23)28-16-12(18(24)25)7-5-9-20-16/h3-9,14H,2,10H2,1H3,(H,24,25)
InChIKeyQUUZCKSCDMZEDK-UHFFFAOYSA-N
XLogP2.38
TPSA113.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 2471366
2-((2,5-Dioxo-1-propylpyrrolidin-3-yl)thio)nicotinic acid
CID 2973800
2-({1-[3-(Ethoxycarbonyl)-5-ethyl-2-thienyl]-2,5-dioxo-3-pyrrolidinyl}thio)nicotinic acid
CID 2939423
2-{[2,5-Dioxo-1-(1-phenylethyl)-3-pyrrolidinyl]thio}nicotinic acid
CID 2976313
Methyl 2-[2-(pyridin-2-ylsulfanyl)acetamido]benzoate
CID 667093
5-Cyano-2-(2-(3-(2-methoxyethoxy)propylthio)nicotinamido)benzoic acid
CID 16747687
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 757322
2-[2-(2-Methyl-2,3-dihydro-indol-1-yl)-2-oxo-ethylsulfanyl]-nicotinic acid
CID 644588
Methyl 4-[2,5-dimethyl-3-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]pyrrol-1-yl]benzoate
CID 2411794
Dimethyl 2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate
CID 2413727
2-({2,5-Dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}sulfanyl)pyridine-3-carboxylic acid
CID 2873767
2-({1-[4-(Difluoromethoxy)phenyl]-2,5-dioxo-3-pyrrolidinyl}thio)nicotinic acid
CID 2937645

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (CID 2937427) is 2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is CCOC(=O)c1ccccc1N1C(=O)CC(Sc2ncccc2C(=O)O)C1=O.
What is the InChIKey of 2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is QUUZCKSCDMZEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6S/c1-2-27-19(26)11-6-3-4-8-13(11)21-15(22)10-14(17(21)23)28-16-12(18(24)25)7-5-9-20-16/h3-9,14H,2,10H2,1H3,(H,24,25).
What are the key properties of 2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 400.41 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 2937427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).