1-[3,5-bis(methylsulfanyl)anilino]-2H-pyridine-3-carboxylic acid

C14H16N2O2S2 — CID 19781722

IUPAC1-[3,5-bis(methylsulfanyl)anilino]-2H-pyridine-3-carboxylic acid
SMILESCSc1cc(NN2C=CC=C(C(=O)O)C2)cc(SC)c1
InChIInChI=1S/C14H16N2O2S2/c1-19-12-6-11(7-13(8-12)20-2)15-16-5-3-4-10(9-16)14(17)18/h3-8,15H,9H2,1-2H3,(H,17,18)
InChIKeyDZFXFKHZPFROFO-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.30
Rot. Bonds5

About 1-[3,5-bis(methylsulfanyl)anilino]-2H-pyridine-3-carboxylic acid

1-[3,5-bis(methylsulfanyl)anilino]-2H-pyridine-3-carboxylic acid (PubChem CID 19781722) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-[3,5-bis(methylsulfanyl)anilino]-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3,5-bis(methylsulfanyl)anilino]-2H-pyridine-3-carboxylic acid
PubChem CID19781722
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name1-[3,5-bis(methylsulfanyl)anilino]-2H-pyridine-3-carboxylic acid
SMILESCSc1cc(NN2C=CC=C(C(=O)O)C2)cc(SC)c1
InChIInChI=1S/C14H16N2O2S2/c1-19-12-6-11(7-13(8-12)20-2)15-16-5-3-4-10(9-16)14(17)18/h3-8,15H,9H2,1-2H3,(H,17,18)
InChIKeyDZFXFKHZPFROFO-UHFFFAOYSA-N
XLogP3.30
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3,5-bis(methylsulfanyl)anilino]-2H-pyridine-3-carboxamide
CID 19781668
1-(3-methylsulfanylanilino)-2H-pyridine-3-carboxamide
CID 19781721
1-(3-methylsulfanylanilino)-2H-pyridine-3-carboxylic acid
CID 19781739
1-(3-methylsulfanylanilino)-2H-pyridine-5-carboxylic acid
CID 53959591
1-[3,5-bis(methylsulfanyl)anilino]-2H-pyridine-5-carboxamide
CID 54036296
1-[3,5-bis(methylsulfanyl)anilino]-2H-pyridine-5-carboxylic acid
CID 54256104

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(methylsulfanyl)anilino]-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-[3,5-bis(methylsulfanyl)anilino]-2H-pyridine-3-carboxylic acid (CID 19781722) is 1-[3,5-bis(methylsulfanyl)anilino]-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[3,5-bis(methylsulfanyl)anilino]-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-[3,5-bis(methylsulfanyl)anilino]-2H-pyridine-3-carboxylic acid is CSc1cc(NN2C=CC=C(C(=O)O)C2)cc(SC)c1.
What is the InChIKey of 1-[3,5-bis(methylsulfanyl)anilino]-2H-pyridine-3-carboxylic acid?
The InChIKey is DZFXFKHZPFROFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c1-19-12-6-11(7-13(8-12)20-2)15-16-5-3-4-10(9-16)14(17)18/h3-8,15H,9H2,1-2H3,(H,17,18).
What are the key properties of 1-[3,5-bis(methylsulfanyl)anilino]-2H-pyridine-3-carboxylic acid?
1-[3,5-bis(methylsulfanyl)anilino]-2H-pyridine-3-carboxylic acid has a molecular weight of 308.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(methylsulfanyl)anilino]-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 19781722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).