4-(3-methylsulfanylanilino)pyridine-3-carboxylic acid

C13H12N2O2S — CID 81232442

IUPAC4-(3-methylsulfanylanilino)pyridine-3-carboxylic acid
SMILESCSc1cccc(Nc2ccncc2C(=O)O)c1
InChIInChI=1S/C13H12N2O2S/c1-18-10-4-2-3-9(7-10)15-12-5-6-14-8-11(12)13(16)17/h2-8H,1H3,(H,14,15)(H,16,17)
InChIKeyLNTJYRLQQVPUMK-UHFFFAOYSA-N
MW260.32 g/mol
LogP3.25
Rot. Bonds4

About 4-(3-methylsulfanylanilino)pyridine-3-carboxylic acid

4-(3-methylsulfanylanilino)pyridine-3-carboxylic acid (PubChem CID 81232442) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 4-(3-methylsulfanylanilino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylsulfanylanilino)pyridine-3-carboxylic acid
PubChem CID81232442
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name4-(3-methylsulfanylanilino)pyridine-3-carboxylic acid
SMILESCSc1cccc(Nc2ccncc2C(=O)O)c1
InChIInChI=1S/C13H12N2O2S/c1-18-10-4-2-3-9(7-10)15-12-5-6-14-8-11(12)13(16)17/h2-8H,1H3,(H,14,15)(H,16,17)
InChIKeyLNTJYRLQQVPUMK-UHFFFAOYSA-N
XLogP3.25
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-hydroxyanilino)pyridine-3-carboxylic acid
CID 115037604
4-(3,4-dimethylanilino)pyridine-3-carboxylic acid
CID 81233469
4-(3-chloro-4-methylanilino)pyridine-3-carboxylic acid
CID 81232618
4-(4-tert-butylanilino)pyridine-3-carboxylic acid
CID 81232443
4-(3-methylanilino)pyridine-3-carboxamide
CID 69304920
4-[4-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CID 81244152
N-(3-methylsulfanylphenyl)pyrazine-2-carboxamide
CID 695407
4-(2,4,5-trifluoroanilino)pyridine-3-carboxylic acid
CID 81243645
methyl 4-anilinopyridine-3-carboxylate
CID 119016910
4-(2-fluoro-5-methylanilino)pyridine-3-carboxylic acid
CID 81233139
4-[(2-methyl-3-pyridinyl)amino]pyridine-3-carboxylic acid
CID 81243430
4-(4-ethoxyanilino)pyridine-3-carboxylic acid
CID 81233372

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfanylanilino)pyridine-3-carboxylic acid?
The IUPAC name of 4-(3-methylsulfanylanilino)pyridine-3-carboxylic acid (CID 81232442) is 4-(3-methylsulfanylanilino)pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(3-methylsulfanylanilino)pyridine-3-carboxylic acid?
The canonical SMILES for 4-(3-methylsulfanylanilino)pyridine-3-carboxylic acid is CSc1cccc(Nc2ccncc2C(=O)O)c1.
What is the InChIKey of 4-(3-methylsulfanylanilino)pyridine-3-carboxylic acid?
The InChIKey is LNTJYRLQQVPUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-18-10-4-2-3-9(7-10)15-12-5-6-14-8-11(12)13(16)17/h2-8H,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-(3-methylsulfanylanilino)pyridine-3-carboxylic acid?
4-(3-methylsulfanylanilino)pyridine-3-carboxylic acid has a molecular weight of 260.32 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfanylanilino)pyridine-3-carboxylic acid is sourced from PubChem (CID 81232442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).