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

C11H10N2O4S — CID 3153598

IUPAC2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid
SMILESCN1C(=O)CC(Sc2ncccc2C(=O)O)C1=O
InChIInChI=1S/C11H10N2O4S/c1-13-8(14)5-7(10(13)15)18-9-6(11(16)17)3-2-4-12-9/h2-4,7H,5H2,1H3,(H,16,17)
InChIKeyPHLWPVNOPFYDKD-UHFFFAOYSA-N
MW266.28 g/mol
LogP0.63
Rot. Bonds3

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

2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid (PubChem CID 3153598) has the molecular formula C11H10N2O4S and a molecular weight of 266.28 g/mol. Its IUPAC name is 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid
PubChem CID3153598
Molecular FormulaC11H10N2O4S
Molecular Weight266.28 g/mol
Exact Mass266.04
IUPAC Name2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid
SMILESCN1C(=O)CC(Sc2ncccc2C(=O)O)C1=O
InChIInChI=1S/C11H10N2O4S/c1-13-8(14)5-7(10(13)15)18-9-6(11(16)17)3-2-4-12-9/h2-4,7H,5H2,1H3,(H,16,17)
InChIKeyPHLWPVNOPFYDKD-UHFFFAOYSA-N
XLogP0.63
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 50.63
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-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid (CID 3153598) is 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid is CN1C(=O)CC(Sc2ncccc2C(=O)O)C1=O.
What is the InChIKey of 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is PHLWPVNOPFYDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4S/c1-13-8(14)5-7(10(13)15)18-9-6(11(16)17)3-2-4-12-9/h2-4,7H,5H2,1H3,(H,16,17).
What are the key properties of 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid?
2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid has a molecular weight of 266.28 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 3153598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).