4-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid

C12H12N2O4S — CID 79555139

IUPAC4-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid
SMILESCCN1C(=O)CC(Sc2ccnc(C(=O)O)c2)C1=O
InChIInChI=1S/C12H12N2O4S/c1-2-14-10(15)6-9(11(14)16)19-7-3-4-13-8(5-7)12(17)18/h3-5,9H,2,6H2,1H3,(H,17,18)
InChIKeyPIDIUQXGPPPATG-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.02
Rot. Bonds4

About 4-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid

4-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid (PubChem CID 79555139) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 4-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid
PubChem CID79555139
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name4-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid
SMILESCCN1C(=O)CC(Sc2ccnc(C(=O)O)c2)C1=O
InChIInChI=1S/C12H12N2O4S/c1-2-14-10(15)6-9(11(14)16)19-7-3-4-13-8(5-7)12(17)18/h3-5,9H,2,6H2,1H3,(H,17,18)
InChIKeyPIDIUQXGPPPATG-UHFFFAOYSA-N
XLogP1.02
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 4-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid (CID 79555139) is 4-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 4-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid is CCN1C(=O)CC(Sc2ccnc(C(=O)O)c2)C1=O.
What is the InChIKey of 4-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid?
The InChIKey is PIDIUQXGPPPATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-2-14-10(15)6-9(11(14)16)19-7-3-4-13-8(5-7)12(17)18/h3-5,9H,2,6H2,1H3,(H,17,18).
What are the key properties of 4-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid?
4-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid has a molecular weight of 280.31 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 79555139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).