6-chloro-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide

C13H11ClN2OS — CID 2124974

IUPAC6-chloro-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide
SMILESCSc1cccc(NC(=O)c2ccc(Cl)nc2)c1
InChIInChI=1S/C13H11ClN2OS/c1-18-11-4-2-3-10(7-11)16-13(17)9-5-6-12(14)15-8-9/h2-8H,1H3,(H,16,17)
InChIKeyOEVQDEZPDAIMHG-UHFFFAOYSA-N
MW278.76 g/mol
LogP3.71
Rot. Bonds3

About 6-chloro-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide

6-chloro-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide (PubChem CID 2124974) has the molecular formula C13H11ClN2OS and a molecular weight of 278.76 g/mol. Its IUPAC name is 6-chloro-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide
PubChem CID2124974
Molecular FormulaC13H11ClN2OS
Molecular Weight278.76 g/mol
Exact Mass278.03
IUPAC Name6-chloro-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide
SMILESCSc1cccc(NC(=O)c2ccc(Cl)nc2)c1
InChIInChI=1S/C13H11ClN2OS/c1-18-11-4-2-3-10(7-11)16-13(17)9-5-6-12(14)15-8-9/h2-8H,1H3,(H,16,17)
InChIKeyOEVQDEZPDAIMHG-UHFFFAOYSA-N
XLogP3.71
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide (CID 2124974) is 6-chloro-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide is CSc1cccc(NC(=O)c2ccc(Cl)nc2)c1.
What is the InChIKey of 6-chloro-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide?
The InChIKey is OEVQDEZPDAIMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2OS/c1-18-11-4-2-3-10(7-11)16-13(17)9-5-6-12(14)15-8-9/h2-8H,1H3,(H,16,17).
What are the key properties of 6-chloro-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide?
6-chloro-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide has a molecular weight of 278.76 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 2124974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).