4-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid

C13H14N2O4S — CID 79554705

IUPAC4-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid
SMILESCC(C)N1C(=O)CC(Sc2ccnc(C(=O)O)c2)C1=O
InChIInChI=1S/C13H14N2O4S/c1-7(2)15-11(16)6-10(12(15)17)20-8-3-4-14-9(5-8)13(18)19/h3-5,7,10H,6H2,1-2H3,(H,18,19)
InChIKeySDWZOYUYUVRLAR-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.41
Rot. Bonds4

About 4-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid

4-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid (PubChem CID 79554705) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 4-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid
PubChem CID79554705
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name4-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid
SMILESCC(C)N1C(=O)CC(Sc2ccnc(C(=O)O)c2)C1=O
InChIInChI=1S/C13H14N2O4S/c1-7(2)15-11(16)6-10(12(15)17)20-8-3-4-14-9(5-8)13(18)19/h3-5,7,10H,6H2,1-2H3,(H,18,19)
InChIKeySDWZOYUYUVRLAR-UHFFFAOYSA-N
XLogP1.41
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.41
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-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid?
The IUPAC name of 4-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid (CID 79554705) is 4-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid?
The canonical SMILES for 4-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid is CC(C)N1C(=O)CC(Sc2ccnc(C(=O)O)c2)C1=O.
What is the InChIKey of 4-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid?
The InChIKey is SDWZOYUYUVRLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-7(2)15-11(16)6-10(12(15)17)20-8-3-4-14-9(5-8)13(18)19/h3-5,7,10H,6H2,1-2H3,(H,18,19).
What are the key properties of 4-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid?
4-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid is sourced from PubChem (CID 79554705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).