5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-4-carboxylic acid

C11H11BrN2O3S — CID 168671826

IUPAC5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(N2CC(CS)CC2=O)ncc1Br
InChIInChI=1S/C11H11BrN2O3S/c12-8-3-13-9(2-7(8)11(16)17)14-4-6(5-18)1-10(14)15/h2-3,6,18H,1,4-5H2,(H,16,17)
InChIKeyKHGVJLYTXYRBAU-UHFFFAOYSA-N
MW331.19 g/mol
LogP1.83
Rot. Bonds3

About 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-4-carboxylic acid

5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-4-carboxylic acid (PubChem CID 168671826) has the molecular formula C11H11BrN2O3S and a molecular weight of 331.19 g/mol. Its IUPAC name is 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-4-carboxylic acid
PubChem CID168671826
Molecular FormulaC11H11BrN2O3S
Molecular Weight331.19 g/mol
Exact Mass329.97
IUPAC Name5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(N2CC(CS)CC2=O)ncc1Br
InChIInChI=1S/C11H11BrN2O3S/c12-8-3-13-9(2-7(8)11(16)17)14-4-6(5-18)1-10(14)15/h2-3,6,18H,1,4-5H2,(H,16,17)
InChIKeyKHGVJLYTXYRBAU-UHFFFAOYSA-N
XLogP1.83
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 51.83
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

5-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylic acid
CID 168505824
5-bromo-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyridine-4-carboxylic acid
CID 168698074
6-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168671622
1-(4-chloro-5-iodo-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671829
1-(5-bromo-4-chloro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509146
3-bromo-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168672004
2-hydroxy-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671487
5-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671710
S-[[1-(5-bromo-4-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667046
4-iodo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671435
1-(5-bromo-6-methyl-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670538
[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]boronic acid
CID 168672344

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-4-carboxylic acid (CID 168671826) is 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-4-carboxylic acid is O=C(O)c1cc(N2CC(CS)CC2=O)ncc1Br.
What is the InChIKey of 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-4-carboxylic acid?
The InChIKey is KHGVJLYTXYRBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O3S/c12-8-3-13-9(2-7(8)11(16)17)14-4-6(5-18)1-10(14)15/h2-3,6,18H,1,4-5H2,(H,16,17).
What are the key properties of 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-4-carboxylic acid?
5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-4-carboxylic acid has a molecular weight of 331.19 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 168671826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).