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

C19H18N2O6S2 — CID 2939423

IUPAC2-[1-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCCOC(=O)c1cc(CC)sc1N1C(=O)CC(Sc2ncccc2C(=O)O)C1=O
InChIInChI=1S/C19H18N2O6S2/c1-3-10-8-12(19(26)27-4-2)17(28-10)21-14(22)9-13(16(21)23)29-15-11(18(24)25)6-5-7-20-15/h5-8,13H,3-4,9H2,1-2H3,(H,24,25)
InChIKeyZLXZBUVQIXGYNK-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.00
Rot. Bonds7

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

2-[1-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (PubChem CID 2939423) has the molecular formula C19H18N2O6S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-[1-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
PubChem CID2939423
Molecular FormulaC19H18N2O6S2
Molecular Weight434.50 g/mol
Exact Mass434.06
IUPAC Name2-[1-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCCOC(=O)c1cc(CC)sc1N1C(=O)CC(Sc2ncccc2C(=O)O)C1=O
InChIInChI=1S/C19H18N2O6S2/c1-3-10-8-12(19(26)27-4-2)17(28-10)21-14(22)9-13(16(21)23)29-15-11(18(24)25)6-5-7-20-15/h5-8,13H,3-4,9H2,1-2H3,(H,24,25)
InChIKeyZLXZBUVQIXGYNK-UHFFFAOYSA-N
XLogP3.00
TPSA113.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-((2,5-Dioxo-1-propylpyrrolidin-3-yl)thio)nicotinic acid
CID 2973800
[2-(5-Methylthiophen-2-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8373720
2-{[2,5-Dioxo-1-(1-phenylethyl)-3-pyrrolidinyl]thio}nicotinic acid
CID 2976313
Ethyl 5'-(isonicotinamido)-[2,3'-bithiophene]-4'-carboxylate
CID 661910
Methyl 2-(pyridine-3-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 1277419
2-({1-[3-(Methoxycarbonyl)-4,5-dimethylthiophen-2-yl]-2,5-dioxopyrrolidin-3-yl}sulfanyl)pyridine-3-carboxylic acid
CID 2939723
Ethyl 2-({2-[methyl(phenyl)amino]-2-oxoethyl}thio)nicotinate
CID 3237589
2-{[1-(Pyrrolidin-1-ylcarbonyl)propyl]thio}nicotinic acid
CID 3242462
2-([1-(4-Methylphenyl)-2,5-dioxopyrrolidin-3-yl]thio)nicotinic acid
CID 2986258
2-Oxo-2-((thiophen-2-ylmethyl)amino)ethyl 2-(methylthio)nicotinate
CID 2693421
2-[(2,5-Dioxo-1-phenylpyrrolidin-3-yl)sulfanyl]pyridine-3-carboxylic acid
CID 2879378
2-[(1-Butyl-2,5-dioxo-3-pyrrolidinyl)sulfanyl]nicotinic acid
CID 2937327

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[1-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (CID 2939423) is 2-[1-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[1-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[1-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is CCOC(=O)c1cc(CC)sc1N1C(=O)CC(Sc2ncccc2C(=O)O)C1=O.
What is the InChIKey of 2-[1-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is ZLXZBUVQIXGYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6S2/c1-3-10-8-12(19(26)27-4-2)17(28-10)21-14(22)9-13(16(21)23)29-15-11(18(24)25)6-5-7-20-15/h5-8,13H,3-4,9H2,1-2H3,(H,24,25).
What are the key properties of 2-[1-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
2-[1-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 434.50 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethoxycarbonyl-5-ethylthiophen-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 2939423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).