2,2,4-trimethyl-5-pyridin-2-ylsulfanyl-1,3-dihydropyridin-6-one

C13H16N2OS — CID 658844

IUPAC2,2,4-trimethyl-5-pyridin-2-ylsulfanyl-1,3-dihydropyridin-6-one
SMILESCC1=C(Sc2ccccn2)C(=O)NC(C)(C)C1
InChIInChI=1S/C13H16N2OS/c1-9-8-13(2,3)15-12(16)11(9)17-10-6-4-5-7-14-10/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyLYIOYMUIZFUFJR-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.75
Rot. Bonds2

About 2,2,4-trimethyl-5-pyridin-2-ylsulfanyl-1,3-dihydropyridin-6-one

2,2,4-trimethyl-5-pyridin-2-ylsulfanyl-1,3-dihydropyridin-6-one (PubChem CID 658844) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 2,2,4-trimethyl-5-pyridin-2-ylsulfanyl-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name2,2,4-trimethyl-5-pyridin-2-ylsulfanyl-1,3-dihydropyridin-6-one
PubChem CID658844
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name2,2,4-trimethyl-5-pyridin-2-ylsulfanyl-1,3-dihydropyridin-6-one
SMILESCC1=C(Sc2ccccn2)C(=O)NC(C)(C)C1
InChIInChI=1S/C13H16N2OS/c1-9-8-13(2,3)15-12(16)11(9)17-10-6-4-5-7-14-10/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyLYIOYMUIZFUFJR-UHFFFAOYSA-N
XLogP2.75
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-5-pyridin-2-ylsulfanyl-1,3-dihydropyridin-6-one?
The IUPAC name of 2,2,4-trimethyl-5-pyridin-2-ylsulfanyl-1,3-dihydropyridin-6-one (CID 658844) is 2,2,4-trimethyl-5-pyridin-2-ylsulfanyl-1,3-dihydropyridin-6-one.
What is the SMILES notation for 2,2,4-trimethyl-5-pyridin-2-ylsulfanyl-1,3-dihydropyridin-6-one?
The canonical SMILES for 2,2,4-trimethyl-5-pyridin-2-ylsulfanyl-1,3-dihydropyridin-6-one is CC1=C(Sc2ccccn2)C(=O)NC(C)(C)C1.
What is the InChIKey of 2,2,4-trimethyl-5-pyridin-2-ylsulfanyl-1,3-dihydropyridin-6-one?
The InChIKey is LYIOYMUIZFUFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-9-8-13(2,3)15-12(16)11(9)17-10-6-4-5-7-14-10/h4-7H,8H2,1-3H3,(H,15,16).
What are the key properties of 2,2,4-trimethyl-5-pyridin-2-ylsulfanyl-1,3-dihydropyridin-6-one?
2,2,4-trimethyl-5-pyridin-2-ylsulfanyl-1,3-dihydropyridin-6-one has a molecular weight of 248.35 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-5-pyridin-2-ylsulfanyl-1,3-dihydropyridin-6-one is sourced from PubChem (CID 658844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).