6-[(5-oxopyrrolidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid

C11H12N2O3S — CID 107528996

IUPAC6-[(5-oxopyrrolidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C1CCC(CSc2ccc(C(=O)O)cn2)N1
InChIInChI=1S/C11H12N2O3S/c14-9-3-2-8(13-9)6-17-10-4-1-7(5-12-10)11(15)16/h1,4-5,8H,2-3,6H2,(H,13,14)(H,15,16)
InChIKeyUDTQUHPOUYMGNF-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.15
Rot. Bonds4

About 6-[(5-oxopyrrolidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid

6-[(5-oxopyrrolidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 107528996) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 6-[(5-oxopyrrolidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(5-oxopyrrolidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID107528996
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name6-[(5-oxopyrrolidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C1CCC(CSc2ccc(C(=O)O)cn2)N1
InChIInChI=1S/C11H12N2O3S/c14-9-3-2-8(13-9)6-17-10-4-1-7(5-12-10)11(15)16/h1,4-5,8H,2-3,6H2,(H,13,14)(H,15,16)
InChIKeyUDTQUHPOUYMGNF-UHFFFAOYSA-N
XLogP1.15
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-oxopyrrolidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(5-oxopyrrolidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid (CID 107528996) is 6-[(5-oxopyrrolidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(5-oxopyrrolidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(5-oxopyrrolidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid is O=C1CCC(CSc2ccc(C(=O)O)cn2)N1.
What is the InChIKey of 6-[(5-oxopyrrolidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is UDTQUHPOUYMGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c14-9-3-2-8(13-9)6-17-10-4-1-7(5-12-10)11(15)16/h1,4-5,8H,2-3,6H2,(H,13,14)(H,15,16).
What are the key properties of 6-[(5-oxopyrrolidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid?
6-[(5-oxopyrrolidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 252.29 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-oxopyrrolidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 107528996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).