6-chloro-2-(3-chloro-2-methylsulfanylanilino)pyridine-3-carboxylic acid

C13H10Cl2N2O2S — CID 155300840

IUPAC6-chloro-2-(3-chloro-2-methylsulfanylanilino)pyridine-3-carboxylic acid
SMILESCSc1c(Cl)cccc1Nc1nc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H10Cl2N2O2S/c1-20-11-8(14)3-2-4-9(11)16-12-7(13(18)19)5-6-10(15)17-12/h2-6H,1H3,(H,16,17)(H,18,19)
InChIKeyPVTAKCIMHGWSQE-UHFFFAOYSA-N
MW329.21 g/mol
LogP4.55
Rot. Bonds4

About 6-chloro-2-(3-chloro-2-methylsulfanylanilino)pyridine-3-carboxylic acid

6-chloro-2-(3-chloro-2-methylsulfanylanilino)pyridine-3-carboxylic acid (PubChem CID 155300840) has the molecular formula C13H10Cl2N2O2S and a molecular weight of 329.21 g/mol. Its IUPAC name is 6-chloro-2-(3-chloro-2-methylsulfanylanilino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-(3-chloro-2-methylsulfanylanilino)pyridine-3-carboxylic acid
PubChem CID155300840
Molecular FormulaC13H10Cl2N2O2S
Molecular Weight329.21 g/mol
Exact Mass327.98
IUPAC Name6-chloro-2-(3-chloro-2-methylsulfanylanilino)pyridine-3-carboxylic acid
SMILESCSc1c(Cl)cccc1Nc1nc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H10Cl2N2O2S/c1-20-11-8(14)3-2-4-9(11)16-12-7(13(18)19)5-6-10(15)17-12/h2-6H,1H3,(H,16,17)(H,18,19)
InChIKeyPVTAKCIMHGWSQE-UHFFFAOYSA-N
XLogP4.55
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 54.55
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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(3-chloro-2-methylsulfanylanilino)pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-2-(3-chloro-2-methylsulfanylanilino)pyridine-3-carboxylic acid (CID 155300840) is 6-chloro-2-(3-chloro-2-methylsulfanylanilino)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-(3-chloro-2-methylsulfanylanilino)pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-(3-chloro-2-methylsulfanylanilino)pyridine-3-carboxylic acid is CSc1c(Cl)cccc1Nc1nc(Cl)ccc1C(=O)O.
What is the InChIKey of 6-chloro-2-(3-chloro-2-methylsulfanylanilino)pyridine-3-carboxylic acid?
The InChIKey is PVTAKCIMHGWSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O2S/c1-20-11-8(14)3-2-4-9(11)16-12-7(13(18)19)5-6-10(15)17-12/h2-6H,1H3,(H,16,17)(H,18,19).
What are the key properties of 6-chloro-2-(3-chloro-2-methylsulfanylanilino)pyridine-3-carboxylic acid?
6-chloro-2-(3-chloro-2-methylsulfanylanilino)pyridine-3-carboxylic acid has a molecular weight of 329.21 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(3-chloro-2-methylsulfanylanilino)pyridine-3-carboxylic acid is sourced from PubChem (CID 155300840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).