6-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid

C11H12N2O3S — CID 168671622

IUPAC6-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CC(CS)CC2=O)nc1
InChIInChI=1S/C11H12N2O3S/c14-10-3-7(6-17)5-13(10)9-2-1-8(4-12-9)11(15)16/h1-2,4,7,17H,3,5-6H2,(H,15,16)
InChIKeyNNQQHOTZCYFCFT-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.06
Rot. Bonds3

About 6-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid

6-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 168671622) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 6-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
PubChem CID168671622
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name6-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CC(CS)CC2=O)nc1
InChIInChI=1S/C11H12N2O3S/c14-10-3-7(6-17)5-13(10)9-2-1-8(4-12-9)11(15)16/h1-2,4,7,17H,3,5-6H2,(H,15,16)
InChIKeyNNQQHOTZCYFCFT-UHFFFAOYSA-N
XLogP1.06
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168682617
5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-4-carboxylic acid
CID 168671826
methyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate
CID 168662305
4-(methylamino)-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168669985
1-(6-chloropyridazin-3-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671631
3-bromo-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168672004
1-(5-bromo-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670538
1-(5-iodo-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670541
1-(6-bromo-5-chloro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671845
4-(hydroxymethyl)-1-[5-(hydroxymethyl)-2-pyridinyl]pyrrolidin-2-one
CID 168664287
[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]boronic acid
CID 168672344
1-(4-chloro-5-iodo-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671829

Frequently Asked Questions

What is the IUPAC name of 6-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid (CID 168671622) is 6-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(N2CC(CS)CC2=O)nc1.
What is the InChIKey of 6-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is NNQQHOTZCYFCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c14-10-3-7(6-17)5-13(10)9-2-1-8(4-12-9)11(15)16/h1-2,4,7,17H,3,5-6H2,(H,15,16).
What are the key properties of 6-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid?
6-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 252.29 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 168671622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).