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

C16H12N2O4S — CID 2879378

IUPAC2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SC1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C16H12N2O4S/c19-13-9-12(15(20)18(13)10-5-2-1-3-6-10)23-14-11(16(21)22)7-4-8-17-14/h1-8,12H,9H2,(H,21,22)
InChIKeyCDQMGDWZCBAUPC-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.20
Rot. Bonds4

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

2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid (PubChem CID 2879378) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid
PubChem CID2879378
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC Name2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SC1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C16H12N2O4S/c19-13-9-12(15(20)18(13)10-5-2-1-3-6-10)23-14-11(16(21)22)7-4-8-17-14/h1-8,12H,9H2,(H,21,22)
InChIKeyCDQMGDWZCBAUPC-UHFFFAOYSA-N
XLogP2.20
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(Propylthio)nicotinic acid
CID 2774526
2-[(2-Phenylethyl)thio]nicotinic acid
CID 888706
2-(Pentylthio)nicotinic acid
CID 2774528
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-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid (CID 2879378) is 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid is O=C(O)c1cccnc1SC1CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is CDQMGDWZCBAUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S/c19-13-9-12(15(20)18(13)10-5-2-1-3-6-10)23-14-11(16(21)22)7-4-8-17-14/h1-8,12H,9H2,(H,21,22).
What are the key properties of 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid?
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid has a molecular weight of 328.35 g/mol, XLogP of 2.20, 4 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-phenylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 2879378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).