2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

C13H14N2O4S — CID 7060641

IUPAC2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCC(C)N1C(=O)C[C@@H](Sc2ncccc2C(=O)O)C1=O
InChIInChI=1S/C13H14N2O4S/c1-7(2)15-10(16)6-9(12(15)17)20-11-8(13(18)19)4-3-5-14-11/h3-5,7,9H,6H2,1-2H3,(H,18,19)/t9-/m1/s1
InChIKeyIJEJBKLFBBVQTM-SECBINFHSA-N
MW294.33 g/mol
LogP1.41
Rot. Bonds4

About 2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid

2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (PubChem CID 7060641) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
PubChem CID7060641
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
SMILESCC(C)N1C(=O)C[C@@H](Sc2ncccc2C(=O)O)C1=O
InChIInChI=1S/C13H14N2O4S/c1-7(2)15-10(16)6-9(12(15)17)20-11-8(13(18)19)4-3-5-14-11/h3-5,7,9H,6H2,1-2H3,(H,18,19)/t9-/m1/s1
InChIKeyIJEJBKLFBBVQTM-SECBINFHSA-N
XLogP1.41
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.41
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-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid
CID 5074619
2-[(3R)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 27762751
2-[(3R)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 7379246
2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2242197
2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2242193
2-[1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 6457695
4-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid
CID 79554705
2-[(3S)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 51469376
2-[(3R)-1-(2-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 51469384
2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2938652
2-[(3S)-1-(3-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2225755
2-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 19058038

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid (CID 7060641) is 2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is CC(C)N1C(=O)C[C@@H](Sc2ncccc2C(=O)O)C1=O.
What is the InChIKey of 2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is IJEJBKLFBBVQTM-SECBINFHSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-7(2)15-10(16)6-9(12(15)17)20-11-8(13(18)19)4-3-5-14-11/h3-5,7,9H,6H2,1-2H3,(H,18,19)/t9-/m1/s1.
What are the key properties of 2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid?
2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 7060641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).