2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

C17H14N2O4S — CID 2986258

IUPAC2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCc1ccc(N2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)cc1
InChIInChI=1S/C17H14N2O4S/c1-10-4-6-11(7-5-10)19-14(20)9-13(16(19)21)24-15-12(17(22)23)3-2-8-18-15/h2-8,13H,9H2,1H3,(H,22,23)
InChIKeyOSEINEYTWCCJKJ-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.51
Rot. Bonds4

About 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (PubChem CID 2986258) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
PubChem CID2986258
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCc1ccc(N2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)cc1
InChIInChI=1S/C17H14N2O4S/c1-10-4-6-11(7-5-10)19-14(20)9-13(16(19)21)24-15-12(17(22)23)3-2-8-18-15/h2-8,13H,9H2,1H3,(H,22,23)
InChIKeyOSEINEYTWCCJKJ-UHFFFAOYSA-N
XLogP2.51
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.51
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-(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
2-({1-[3-(Ethoxycarbonyl)-5-ethyl-2-thienyl]-2,5-dioxo-3-pyrrolidinyl}thio)nicotinic acid
CID 2939423

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (CID 2986258) is 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is Cc1ccc(N2C(=O)CC(Sc3ncccc3C(=O)O)C2=O)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is OSEINEYTWCCJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-10-4-6-11(7-5-10)19-14(20)9-13(16(19)21)24-15-12(17(22)23)3-2-8-18-15/h2-8,13H,9H2,1H3,(H,22,23).
What are the key properties of 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 342.38 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 2986258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).