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

C13H11FN2O2S — CID 94674424

IUPAC2-(2-fluoro-4-methylanilino)sulfanylpyridine-3-carboxylic acid
SMILESCc1ccc(NSc2ncccc2C(=O)O)c(F)c1
InChIInChI=1S/C13H11FN2O2S/c1-8-4-5-11(10(14)7-8)16-19-12-9(13(17)18)3-2-6-15-12/h2-7,16H,1H3,(H,17,18)
InChIKeyQSHCHZSRUIBNRR-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.35
Rot. Bonds4

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

2-(2-fluoro-4-methylanilino)sulfanylpyridine-3-carboxylic acid (PubChem CID 94674424) has the molecular formula C13H11FN2O2S and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-(2-fluoro-4-methylanilino)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-fluoro-4-methylanilino)sulfanylpyridine-3-carboxylic acid
PubChem CID94674424
Molecular FormulaC13H11FN2O2S
Molecular Weight278.31 g/mol
Exact Mass278.05
IUPAC Name2-(2-fluoro-4-methylanilino)sulfanylpyridine-3-carboxylic acid
SMILESCc1ccc(NSc2ncccc2C(=O)O)c(F)c1
InChIInChI=1S/C13H11FN2O2S/c1-8-4-5-11(10(14)7-8)16-19-12-9(13(17)18)3-2-6-15-12/h2-7,16H,1H3,(H,17,18)
InChIKeyQSHCHZSRUIBNRR-UHFFFAOYSA-N
XLogP3.35
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-fluoro-2-pyridinyl)sulfonylamino]-5-methylbenzoic acid
CID 103298700
2-(ethylamino)-N-(2-fluoro-4-methylphenyl)pyridine-3-carboxamide
CID 62185386
3-[(2-fluoro-5-methylbenzoyl)amino]pyridine-2-carboxylic acid
CID 104740167
N-(4-chloro-2-fluorophenyl)-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide
CID 9097470
2-(2,6-difluoroanilino)-5-methylbenzoic acid
CID 63537820
(3-carboxy-2-pyridinyl)astatine
CID 174507208
2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyridine-3-carboxylic acid
CID 43240998
2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 43395315
2-[(2-fluoro-5-methylphenoxy)methyl]pyridine-3-carboxylic acid
CID 114198283
5-chloro-2-(2-fluoro-4-methylanilino)pyridine-4-carboxylic acid
CID 114919175
2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
CID 70452935
2-[(2-fluoro-5-methylbenzoyl)amino]-5-methylbenzoic acid
CID 62515827

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methylanilino)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-(2-fluoro-4-methylanilino)sulfanylpyridine-3-carboxylic acid (CID 94674424) is 2-(2-fluoro-4-methylanilino)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2-fluoro-4-methylanilino)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(2-fluoro-4-methylanilino)sulfanylpyridine-3-carboxylic acid is Cc1ccc(NSc2ncccc2C(=O)O)c(F)c1.
What is the InChIKey of 2-(2-fluoro-4-methylanilino)sulfanylpyridine-3-carboxylic acid?
The InChIKey is QSHCHZSRUIBNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2S/c1-8-4-5-11(10(14)7-8)16-19-12-9(13(17)18)3-2-6-15-12/h2-7,16H,1H3,(H,17,18).
What are the key properties of 2-(2-fluoro-4-methylanilino)sulfanylpyridine-3-carboxylic acid?
2-(2-fluoro-4-methylanilino)sulfanylpyridine-3-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methylanilino)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 94674424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).