3-fluoro-2-[2-oxo-2-(propylamino)ethyl]sulfanylpyridine-4-carboxylic acid

C11H13FN2O3S — CID 114233003

IUPAC3-fluoro-2-[2-oxo-2-(propylamino)ethyl]sulfanylpyridine-4-carboxylic acid
SMILESCCCNC(=O)CSc1nccc(C(=O)O)c1F
InChIInChI=1S/C11H13FN2O3S/c1-2-4-13-8(15)6-18-10-9(12)7(11(16)17)3-5-14-10/h3,5H,2,4,6H2,1H3,(H,13,15)(H,16,17)
InChIKeyXUULUSZADVFVRB-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.54
Rot. Bonds6

About 3-fluoro-2-[2-oxo-2-(propylamino)ethyl]sulfanylpyridine-4-carboxylic acid

3-fluoro-2-[2-oxo-2-(propylamino)ethyl]sulfanylpyridine-4-carboxylic acid (PubChem CID 114233003) has the molecular formula C11H13FN2O3S and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-fluoro-2-[2-oxo-2-(propylamino)ethyl]sulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-2-[2-oxo-2-(propylamino)ethyl]sulfanylpyridine-4-carboxylic acid
PubChem CID114233003
Molecular FormulaC11H13FN2O3S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Name3-fluoro-2-[2-oxo-2-(propylamino)ethyl]sulfanylpyridine-4-carboxylic acid
SMILESCCCNC(=O)CSc1nccc(C(=O)O)c1F
InChIInChI=1S/C11H13FN2O3S/c1-2-4-13-8(15)6-18-10-9(12)7(11(16)17)3-5-14-10/h3,5H,2,4,6H2,1H3,(H,13,15)(H,16,17)
InChIKeyXUULUSZADVFVRB-UHFFFAOYSA-N
XLogP1.54
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[2-oxo-2-(propylamino)ethyl]sulfanylpyridine-4-carboxylic acid?
The IUPAC name of 3-fluoro-2-[2-oxo-2-(propylamino)ethyl]sulfanylpyridine-4-carboxylic acid (CID 114233003) is 3-fluoro-2-[2-oxo-2-(propylamino)ethyl]sulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 3-fluoro-2-[2-oxo-2-(propylamino)ethyl]sulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 3-fluoro-2-[2-oxo-2-(propylamino)ethyl]sulfanylpyridine-4-carboxylic acid is CCCNC(=O)CSc1nccc(C(=O)O)c1F.
What is the InChIKey of 3-fluoro-2-[2-oxo-2-(propylamino)ethyl]sulfanylpyridine-4-carboxylic acid?
The InChIKey is XUULUSZADVFVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3S/c1-2-4-13-8(15)6-18-10-9(12)7(11(16)17)3-5-14-10/h3,5H,2,4,6H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 3-fluoro-2-[2-oxo-2-(propylamino)ethyl]sulfanylpyridine-4-carboxylic acid?
3-fluoro-2-[2-oxo-2-(propylamino)ethyl]sulfanylpyridine-4-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[2-oxo-2-(propylamino)ethyl]sulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 114233003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).