2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

C14H10F2N2O3S — CID 4755013

IUPAC2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)Nc1ccc(F)cc1F
InChIInChI=1S/C14H10F2N2O3S/c15-8-3-4-11(10(16)6-8)18-12(19)7-22-13-9(14(20)21)2-1-5-17-13/h1-6H,7H2,(H,18,19)(H,20,21)
InChIKeyOCTKHXFBDIHAKG-UHFFFAOYSA-N
MW324.31 g/mol
LogP2.79
Rot. Bonds5

About 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 4755013) has the molecular formula C14H10F2N2O3S and a molecular weight of 324.31 g/mol. Its IUPAC name is 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID4755013
Molecular FormulaC14H10F2N2O3S
Molecular Weight324.31 g/mol
Exact Mass324.04
IUPAC Name2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESO=C(CSc1ncccc1C(=O)O)Nc1ccc(F)cc1F
InChIInChI=1S/C14H10F2N2O3S/c15-8-3-4-11(10(16)6-8)18-12(19)7-22-13-9(14(20)21)2-1-5-17-13/h1-6H,7H2,(H,18,19)(H,20,21)
InChIKeyOCTKHXFBDIHAKG-UHFFFAOYSA-N
XLogP2.79
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 4755013) is 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is O=C(CSc1ncccc1C(=O)O)Nc1ccc(F)cc1F.
What is the InChIKey of 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is OCTKHXFBDIHAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2O3S/c15-8-3-4-11(10(16)6-8)18-12(19)7-22-13-9(14(20)21)2-1-5-17-13/h1-6H,7H2,(H,18,19)(H,20,21).
What are the key properties of 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 324.31 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 4755013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).