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

C17H14N2O4S — CID 2879387

IUPAC2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SC1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H14N2O4S/c20-14-9-13(24-15-12(17(22)23)7-4-8-18-15)16(21)19(14)10-11-5-2-1-3-6-11/h1-8,13H,9-10H2,(H,22,23)
InChIKeyRMZKTOCCJMFDQW-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.20
Rot. Bonds5

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

2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid (PubChem CID 2879387) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid
PubChem CID2879387
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SC1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H14N2O4S/c20-14-9-13(24-15-12(17(22)23)7-4-8-18-15)16(21)19(14)10-11-5-2-1-3-6-11/h1-8,13H,9-10H2,(H,22,23)
InChIKeyRMZKTOCCJMFDQW-UHFFFAOYSA-N
XLogP2.20
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1-benzyl-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-{[(3-Bromophenyl)methyl]sulfanyl}pyridine-3-carboxylic acid
CID 4249714
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-((3,4-Dimethylphenyl)sulfanyl)pyridine-3-carboxylic acid
CID 2454959
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

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid (CID 2879387) is 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid is O=C(O)c1cccnc1SC1CC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is RMZKTOCCJMFDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c20-14-9-13(24-15-12(17(22)23)7-4-8-18-15)16(21)19(14)10-11-5-2-1-3-6-11/h1-8,13H,9-10H2,(H,22,23).
What are the key properties of 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid?
2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid has a molecular weight of 342.38 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 2879387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).