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

C14H16N2O4S — CID 61301262

IUPAC2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid
SMILESCCC(C)N1C(=O)CC(Sc2cc(C(=O)O)ccn2)C1=O
InChIInChI=1S/C14H16N2O4S/c1-3-8(2)16-12(17)7-10(13(16)18)21-11-6-9(14(19)20)4-5-15-11/h4-6,8,10H,3,7H2,1-2H3,(H,19,20)
InChIKeyYJUBBDCMJVPSCV-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.80
Rot. Bonds5

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

2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid (PubChem CID 61301262) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid
PubChem CID61301262
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid
SMILESCCC(C)N1C(=O)CC(Sc2cc(C(=O)O)ccn2)C1=O
InChIInChI=1S/C14H16N2O4S/c1-3-8(2)16-12(17)7-10(13(16)18)21-11-6-9(14(19)20)4-5-15-11/h4-6,8,10H,3,7H2,1-2H3,(H,19,20)
InChIKeyYJUBBDCMJVPSCV-UHFFFAOYSA-N
XLogP1.80
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-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

Frequently Asked Questions

What is the IUPAC name of 2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid?
The IUPAC name of 2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid (CID 61301262) is 2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid is CCC(C)N1C(=O)CC(Sc2cc(C(=O)O)ccn2)C1=O.
What is the InChIKey of 2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid?
The InChIKey is YJUBBDCMJVPSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-3-8(2)16-12(17)7-10(13(16)18)21-11-6-9(14(19)20)4-5-15-11/h4-6,8,10H,3,7H2,1-2H3,(H,19,20).
What are the key properties of 2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid?
2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 61301262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).