5-[2-(3-fluorophenyl)sulfanylacetyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C15H11FN2O2S — CID 2801274

IUPAC5-[2-(3-fluorophenyl)sulfanylacetyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)cc1C(=O)CSc1cccc(F)c1
InChIInChI=1S/C15H11FN2O2S/c1-9-13(5-10(7-17)15(20)18-9)14(19)8-21-12-4-2-3-11(16)6-12/h2-6H,8H2,1H3,(H,18,20)
InChIKeyNQDHMCADQBEYJV-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.67
Rot. Bonds4

About 5-[2-(3-fluorophenyl)sulfanylacetyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

5-[2-(3-fluorophenyl)sulfanylacetyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 2801274) has the molecular formula C15H11FN2O2S and a molecular weight of 302.33 g/mol. Its IUPAC name is 5-[2-(3-fluorophenyl)sulfanylacetyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(3-fluorophenyl)sulfanylacetyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID2801274
Molecular FormulaC15H11FN2O2S
Molecular Weight302.33 g/mol
Exact Mass302.05
IUPAC Name5-[2-(3-fluorophenyl)sulfanylacetyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)cc1C(=O)CSc1cccc(F)c1
InChIInChI=1S/C15H11FN2O2S/c1-9-13(5-10(7-17)15(20)18-9)14(19)8-21-12-4-2-3-11(16)6-12/h2-6H,8H2,1H3,(H,18,20)
InChIKeyNQDHMCADQBEYJV-UHFFFAOYSA-N
XLogP2.67
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-fluorophenyl)sulfanylacetyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-[2-(3-fluorophenyl)sulfanylacetyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 2801274) is 5-[2-(3-fluorophenyl)sulfanylacetyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(3-fluorophenyl)sulfanylacetyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(3-fluorophenyl)sulfanylacetyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is Cc1[nH]c(=O)c(C#N)cc1C(=O)CSc1cccc(F)c1.
What is the InChIKey of 5-[2-(3-fluorophenyl)sulfanylacetyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is NQDHMCADQBEYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O2S/c1-9-13(5-10(7-17)15(20)18-9)14(19)8-21-12-4-2-3-11(16)6-12/h2-6H,8H2,1H3,(H,18,20).
What are the key properties of 5-[2-(3-fluorophenyl)sulfanylacetyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
5-[2-(3-fluorophenyl)sulfanylacetyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 302.33 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-fluorophenyl)sulfanylacetyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 2801274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).