6-chloro-2-[2-(difluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid

C13H9ClF2N2O2S — CID 63529030

IUPAC6-chloro-2-[2-(difluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Cl)nc1Nc1ccccc1SC(F)F
InChIInChI=1S/C13H9ClF2N2O2S/c14-10-6-5-7(12(19)20)11(18-10)17-8-3-1-2-4-9(8)21-13(15)16/h1-6,13H,(H,17,18)(H,19,20)
InChIKeyQUUBRLIDKVQEGQ-UHFFFAOYSA-N
MW330.74 g/mol
LogP4.49
Rot. Bonds5

About 6-chloro-2-[2-(difluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid

6-chloro-2-[2-(difluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid (PubChem CID 63529030) has the molecular formula C13H9ClF2N2O2S and a molecular weight of 330.74 g/mol. Its IUPAC name is 6-chloro-2-[2-(difluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[2-(difluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid
PubChem CID63529030
Molecular FormulaC13H9ClF2N2O2S
Molecular Weight330.74 g/mol
Exact Mass330.00
IUPAC Name6-chloro-2-[2-(difluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Cl)nc1Nc1ccccc1SC(F)F
InChIInChI=1S/C13H9ClF2N2O2S/c14-10-6-5-7(12(19)20)11(18-10)17-8-3-1-2-4-9(8)21-13(15)16/h1-6,13H,(H,17,18)(H,19,20)
InChIKeyQUUBRLIDKVQEGQ-UHFFFAOYSA-N
XLogP4.49
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.74
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-(3-chloro-2-methylsulfanylanilino)pyridine-3-carboxylic acid
CID 155300840
6-chloro-2-(2-chloro-5-iodoanilino)pyridine-3-carboxylic acid
CID 114260422
6-chloro-2-(5-fluoro-2-methylanilino)pyridine-3-carboxylic acid
CID 63537975
6-chloro-2-(4-chloro-2-iodoanilino)pyridine-3-carboxylic acid
CID 107636188
6-chloro-2-(3,5-dichloroanilino)pyridine-3-carboxylic acid
CID 55224523
6-chloro-2-(2,3,5,6-tetrafluoroanilino)pyridine-3-carboxylic acid
CID 107645109
5-[2-(difluoromethylsulfanyl)anilino]-1,3-thiazole-4-carboxylic acid
CID 64631698
2-[2-(difluoromethylsulfanyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80569590
6-chloro-2-(propan-2-ylamino)pyridine-3-carboxylic acid
CID 63376973
6-chloro-2-(3,4-difluoroanilino)pyridine-3-carboxylic acid
CID 63376482
5-chloro-4-[2-(difluoromethylsulfanyl)anilino]-1H-pyrimidin-6-one
CID 136970449
6-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-5-nitropyrimidin-4-amine
CID 62100853

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-(difluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-2-[2-(difluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid (CID 63529030) is 6-chloro-2-[2-(difluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[2-(difluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-[2-(difluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid is O=C(O)c1ccc(Cl)nc1Nc1ccccc1SC(F)F.
What is the InChIKey of 6-chloro-2-[2-(difluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid?
The InChIKey is QUUBRLIDKVQEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2O2S/c14-10-6-5-7(12(19)20)11(18-10)17-8-3-1-2-4-9(8)21-13(15)16/h1-6,13H,(H,17,18)(H,19,20).
What are the key properties of 6-chloro-2-[2-(difluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid?
6-chloro-2-[2-(difluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid has a molecular weight of 330.74 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-(difluoromethylsulfanyl)anilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 63529030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).