2-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid

C13H14N2O4S — CID 2973800

IUPAC2-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid
SMILESCCCN1C(=O)CC(Sc2ncccc2C(=O)O)C1=O
InChIInChI=1S/C13H14N2O4S/c1-2-6-15-10(16)7-9(12(15)17)20-11-8(13(18)19)4-3-5-14-11/h3-5,9H,2,6-7H2,1H3,(H,18,19)
InChIKeyMIPNVRKMENFENA-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.41
Rot. Bonds5

About 2-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid

2-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid (PubChem CID 2973800) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid
PubChem CID2973800
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name2-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid
SMILESCCCN1C(=O)CC(Sc2ncccc2C(=O)O)C1=O
InChIInChI=1S/C13H14N2O4S/c1-2-6-15-10(16)7-9(12(15)17)20-11-8(13(18)19)4-3-5-14-11/h3-5,9H,2,6-7H2,1H3,(H,18,19)
InChIKeyMIPNVRKMENFENA-UHFFFAOYSA-N
XLogP1.41
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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 2-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid (CID 2973800) is 2-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid is CCCN1C(=O)CC(Sc2ncccc2C(=O)O)C1=O.
What is the InChIKey of 2-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is MIPNVRKMENFENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-2-6-15-10(16)7-9(12(15)17)20-11-8(13(18)19)4-3-5-14-11/h3-5,9H,2,6-7H2,1H3,(H,18,19).
What are the key properties of 2-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid?
2-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 2973800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).