5-cyano-6-[(4-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid

C15H12N2O2S — CID 722241

IUPAC5-cyano-6-[(4-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
SMILESCc1ccc(CSc2nc(C(=O)O)ccc2C#N)cc1
InChIInChI=1S/C15H12N2O2S/c1-10-2-4-11(5-3-10)9-20-14-12(8-16)6-7-13(17-14)15(18)19/h2-7H,9H2,1H3,(H,18,19)
InChIKeyIJTSOFKIZMMWJS-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.25
Rot. Bonds4

About 5-cyano-6-[(4-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid

5-cyano-6-[(4-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid (PubChem CID 722241) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 5-cyano-6-[(4-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-cyano-6-[(4-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
PubChem CID722241
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name5-cyano-6-[(4-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
SMILESCc1ccc(CSc2nc(C(=O)O)ccc2C#N)cc1
InChIInChI=1S/C15H12N2O2S/c1-10-2-4-11(5-3-10)9-20-14-12(8-16)6-7-13(17-14)15(18)19/h2-7H,9H2,1H3,(H,18,19)
InChIKeyIJTSOFKIZMMWJS-UHFFFAOYSA-N
XLogP3.25
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-6-[(4-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-cyano-6-[(4-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid (CID 722241) is 5-cyano-6-[(4-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-cyano-6-[(4-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-cyano-6-[(4-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid is Cc1ccc(CSc2nc(C(=O)O)ccc2C#N)cc1.
What is the InChIKey of 5-cyano-6-[(4-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid?
The InChIKey is IJTSOFKIZMMWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c1-10-2-4-11(5-3-10)9-20-14-12(8-16)6-7-13(17-14)15(18)19/h2-7H,9H2,1H3,(H,18,19).
What are the key properties of 5-cyano-6-[(4-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid?
5-cyano-6-[(4-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-6-[(4-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 722241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).