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

C14H16N2O4S — CID 2937327

IUPAC2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid
SMILESCCCCN1C(=O)CC(Sc2ncccc2C(=O)O)C1=O
InChIInChI=1S/C14H16N2O4S/c1-2-3-7-16-11(17)8-10(13(16)18)21-12-9(14(19)20)5-4-6-15-12/h4-6,10H,2-3,7-8H2,1H3,(H,19,20)
InChIKeyWMQSTCKFNZABQE-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.80
Rot. Bonds6

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

2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid (PubChem CID 2937327) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid
PubChem CID2937327
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid
SMILESCCCCN1C(=O)CC(Sc2ncccc2C(=O)O)C1=O
InChIInChI=1S/C14H16N2O4S/c1-2-3-7-16-11(17)8-10(13(16)18)21-12-9(14(19)20)5-4-6-15-12/h4-6,10H,2-3,7-8H2,1H3,(H,19,20)
InChIKeyWMQSTCKFNZABQE-UHFFFAOYSA-N
XLogP1.80
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Propylthio)nicotinic acid
CID 2774526
2-(Pentylthio)nicotinic acid
CID 2774528
2-[(2-Phenylethyl)thio]nicotinic acid
CID 888706
2-(2,5-Dioxo-pyrrolidin-3-ylsulfanyl)-nicotinic acid
CID 3155078
2-((Carboxymethyl)sulfanyl)pyridine-3-carboxylic acid
CID 736251
2-(Phenylthio)-3-pyridinecarboxylic acid
CID 725029
2-(Allylthio)nicotinic acid
CID 1810568
2-(Methylthio)nicotinic acid
CID 262400
2-(Ethylthio)nicotinic acid
CID 591734
3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]-
CID 757779
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

Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid (CID 2937327) is 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid is CCCCN1C(=O)CC(Sc2ncccc2C(=O)O)C1=O.
What is the InChIKey of 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is WMQSTCKFNZABQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-2-3-7-16-11(17)8-10(13(16)18)21-12-9(14(19)20)5-4-6-15-12/h4-6,10H,2-3,7-8H2,1H3,(H,19,20).
What are the key properties of 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid?
2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 2937327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).