5-acetyl-6-methyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carbonitrile

C15H13N3OS — CID 658082

IUPAC5-acetyl-6-methyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCc2ccncc2)nc1C
InChIInChI=1S/C15H13N3OS/c1-10-14(11(2)19)7-13(8-16)15(18-10)20-9-12-3-5-17-6-4-12/h3-7H,9H2,1-2H3
InChIKeyDHIFKOXFXKZZLO-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.15
Rot. Bonds4

About 5-acetyl-6-methyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carbonitrile

5-acetyl-6-methyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carbonitrile (PubChem CID 658082) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 5-acetyl-6-methyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-6-methyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carbonitrile
PubChem CID658082
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name5-acetyl-6-methyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCc2ccncc2)nc1C
InChIInChI=1S/C15H13N3OS/c1-10-14(11(2)19)7-13(8-16)15(18-10)20-9-12-3-5-17-6-4-12/h3-7H,9H2,1-2H3
InChIKeyDHIFKOXFXKZZLO-UHFFFAOYSA-N
XLogP3.15
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-methyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-6-methyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carbonitrile (CID 658082) is 5-acetyl-6-methyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-6-methyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-6-methyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carbonitrile is CC(=O)c1cc(C#N)c(SCc2ccncc2)nc1C.
What is the InChIKey of 5-acetyl-6-methyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carbonitrile?
The InChIKey is DHIFKOXFXKZZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c1-10-14(11(2)19)7-13(8-16)15(18-10)20-9-12-3-5-17-6-4-12/h3-7H,9H2,1-2H3.
What are the key properties of 5-acetyl-6-methyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carbonitrile?
5-acetyl-6-methyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carbonitrile has a molecular weight of 283.36 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carbonitrile is sourced from PubChem (CID 658082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).