2-(4-fluoro-N-methylanilino)sulfanylpyridine-3-carboxylic acid

C13H11FN2O2S — CID 94674413

IUPAC2-(4-fluoro-N-methylanilino)sulfanylpyridine-3-carboxylic acid
SMILESCN(Sc1ncccc1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H11FN2O2S/c1-16(10-6-4-9(14)5-7-10)19-12-11(13(17)18)3-2-8-15-12/h2-8H,1H3,(H,17,18)
InChIKeyHAZWXVIXEGYIHY-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.06
Rot. Bonds4

About 2-(4-fluoro-N-methylanilino)sulfanylpyridine-3-carboxylic acid

2-(4-fluoro-N-methylanilino)sulfanylpyridine-3-carboxylic acid (PubChem CID 94674413) has the molecular formula C13H11FN2O2S and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-(4-fluoro-N-methylanilino)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluoro-N-methylanilino)sulfanylpyridine-3-carboxylic acid
PubChem CID94674413
Molecular FormulaC13H11FN2O2S
Molecular Weight278.31 g/mol
Exact Mass278.05
IUPAC Name2-(4-fluoro-N-methylanilino)sulfanylpyridine-3-carboxylic acid
SMILESCN(Sc1ncccc1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H11FN2O2S/c1-16(10-6-4-9(14)5-7-10)19-12-11(13(17)18)3-2-8-15-12/h2-8H,1H3,(H,17,18)
InChIKeyHAZWXVIXEGYIHY-UHFFFAOYSA-N
XLogP3.06
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-N-methylanilino)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-(4-fluoro-N-methylanilino)sulfanylpyridine-3-carboxylic acid (CID 94674413) is 2-(4-fluoro-N-methylanilino)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-fluoro-N-methylanilino)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-fluoro-N-methylanilino)sulfanylpyridine-3-carboxylic acid is CN(Sc1ncccc1C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluoro-N-methylanilino)sulfanylpyridine-3-carboxylic acid?
The InChIKey is HAZWXVIXEGYIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2S/c1-16(10-6-4-9(14)5-7-10)19-12-11(13(17)18)3-2-8-15-12/h2-8H,1H3,(H,17,18).
What are the key properties of 2-(4-fluoro-N-methylanilino)sulfanylpyridine-3-carboxylic acid?
2-(4-fluoro-N-methylanilino)sulfanylpyridine-3-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-N-methylanilino)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 94674413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).