4-methoxy-3-methylsulfanyl-6-pyridin-2-ylpyridine-2-carboxylic acid

C13H12N2O3S — CID 132596392

IUPAC4-methoxy-3-methylsulfanyl-6-pyridin-2-ylpyridine-2-carboxylic acid
SMILESCOc1cc(-c2ccccn2)nc(C(=O)O)c1SC
InChIInChI=1S/C13H12N2O3S/c1-18-10-7-9(8-5-3-4-6-14-8)15-11(13(16)17)12(10)19-2/h3-7H,1-2H3,(H,16,17)
InChIKeySGFHEJKQWHKQEG-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.57
Rot. Bonds4

About 4-methoxy-3-methylsulfanyl-6-pyridin-2-ylpyridine-2-carboxylic acid

4-methoxy-3-methylsulfanyl-6-pyridin-2-ylpyridine-2-carboxylic acid (PubChem CID 132596392) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 4-methoxy-3-methylsulfanyl-6-pyridin-2-ylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-3-methylsulfanyl-6-pyridin-2-ylpyridine-2-carboxylic acid
PubChem CID132596392
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name4-methoxy-3-methylsulfanyl-6-pyridin-2-ylpyridine-2-carboxylic acid
SMILESCOc1cc(-c2ccccn2)nc(C(=O)O)c1SC
InChIInChI=1S/C13H12N2O3S/c1-18-10-7-9(8-5-3-4-6-14-8)15-11(13(16)17)12(10)19-2/h3-7H,1-2H3,(H,16,17)
InChIKeySGFHEJKQWHKQEG-UHFFFAOYSA-N
XLogP2.57
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methylsulfanyl-6-pyridin-2-ylpyridine-2-carboxylic acid?
The IUPAC name of 4-methoxy-3-methylsulfanyl-6-pyridin-2-ylpyridine-2-carboxylic acid (CID 132596392) is 4-methoxy-3-methylsulfanyl-6-pyridin-2-ylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-methoxy-3-methylsulfanyl-6-pyridin-2-ylpyridine-2-carboxylic acid?
The canonical SMILES for 4-methoxy-3-methylsulfanyl-6-pyridin-2-ylpyridine-2-carboxylic acid is COc1cc(-c2ccccn2)nc(C(=O)O)c1SC.
What is the InChIKey of 4-methoxy-3-methylsulfanyl-6-pyridin-2-ylpyridine-2-carboxylic acid?
The InChIKey is SGFHEJKQWHKQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-18-10-7-9(8-5-3-4-6-14-8)15-11(13(16)17)12(10)19-2/h3-7H,1-2H3,(H,16,17).
What are the key properties of 4-methoxy-3-methylsulfanyl-6-pyridin-2-ylpyridine-2-carboxylic acid?
4-methoxy-3-methylsulfanyl-6-pyridin-2-ylpyridine-2-carboxylic acid has a molecular weight of 276.32 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methylsulfanyl-6-pyridin-2-ylpyridine-2-carboxylic acid is sourced from PubChem (CID 132596392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).