2-[2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

C18H16N2O4S — CID 2976313

IUPAC2-[2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCC(c1ccccc1)N1C(=O)CC(Sc2ncccc2C(=O)O)C1=O
InChIInChI=1S/C18H16N2O4S/c1-11(12-6-3-2-4-7-12)20-15(21)10-14(17(20)22)25-16-13(18(23)24)8-5-9-19-16/h2-9,11,14H,10H2,1H3,(H,23,24)
InChIKeyOZFMZIOAGPZXNE-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.76
Rot. Bonds5

About 2-[2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

2-[2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (PubChem CID 2976313) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
PubChem CID2976313
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name2-[2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCC(c1ccccc1)N1C(=O)CC(Sc2ncccc2C(=O)O)C1=O
InChIInChI=1S/C18H16N2O4S/c1-11(12-6-3-2-4-7-12)20-15(21)10-14(17(20)22)25-16-13(18(23)24)8-5-9-19-16/h2-9,11,14H,10H2,1H3,(H,23,24)
InChIKeyOZFMZIOAGPZXNE-UHFFFAOYSA-N
XLogP2.76
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.76
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-(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-((3,4-Dimethylphenyl)sulfanyl)pyridine-3-carboxylic acid
CID 2454959
2-(Phenylthio)-3-pyridinecarboxylic acid
CID 725029
2-(Allylthio)nicotinic acid
CID 1810568
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-(1-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (CID 2976313) is 2-[2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is CC(c1ccccc1)N1C(=O)CC(Sc2ncccc2C(=O)O)C1=O.
What is the InChIKey of 2-[2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is OZFMZIOAGPZXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-11(12-6-3-2-4-7-12)20-15(21)10-14(17(20)22)25-16-13(18(23)24)8-5-9-19-16/h2-9,11,14H,10H2,1H3,(H,23,24).
What are the key properties of 2-[2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
2-[2,5-dioxo-1-(1-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 356.40 g/mol, XLogP of 2.76, 5 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-(1-phenylethyl)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 2976313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).