5-methyl-6-oxo-8-(trifluoromethylsulfanyloxy)-1,5-naphthyridine-2-carbonitrile

C11H6F3N3O2S — CID 156802061

IUPAC5-methyl-6-oxo-8-(trifluoromethylsulfanyloxy)-1,5-naphthyridine-2-carbonitrile
SMILESCn1c(=O)cc(OSC(F)(F)F)c2nc(C#N)ccc21
InChIInChI=1S/C11H6F3N3O2S/c1-17-7-3-2-6(5-15)16-10(7)8(4-9(17)18)19-20-11(12,13)14/h2-4H,1H3
InChIKeyVMTNXVKREAPBAR-UHFFFAOYSA-N
MW301.25 g/mol
LogP2.35
Rot. Bonds2

About 5-methyl-6-oxo-8-(trifluoromethylsulfanyloxy)-1,5-naphthyridine-2-carbonitrile

5-methyl-6-oxo-8-(trifluoromethylsulfanyloxy)-1,5-naphthyridine-2-carbonitrile (PubChem CID 156802061) has the molecular formula C11H6F3N3O2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 5-methyl-6-oxo-8-(trifluoromethylsulfanyloxy)-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name5-methyl-6-oxo-8-(trifluoromethylsulfanyloxy)-1,5-naphthyridine-2-carbonitrile
PubChem CID156802061
Molecular FormulaC11H6F3N3O2S
Molecular Weight301.25 g/mol
Exact Mass301.01
IUPAC Name5-methyl-6-oxo-8-(trifluoromethylsulfanyloxy)-1,5-naphthyridine-2-carbonitrile
SMILESCn1c(=O)cc(OSC(F)(F)F)c2nc(C#N)ccc21
InChIInChI=1S/C11H6F3N3O2S/c1-17-7-3-2-6(5-15)16-10(7)8(4-9(17)18)19-20-11(12,13)14/h2-4H,1H3
InChIKeyVMTNXVKREAPBAR-UHFFFAOYSA-N
XLogP2.35
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-oxo-8-(trifluoromethylsulfanyloxy)-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 5-methyl-6-oxo-8-(trifluoromethylsulfanyloxy)-1,5-naphthyridine-2-carbonitrile (CID 156802061) is 5-methyl-6-oxo-8-(trifluoromethylsulfanyloxy)-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 5-methyl-6-oxo-8-(trifluoromethylsulfanyloxy)-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 5-methyl-6-oxo-8-(trifluoromethylsulfanyloxy)-1,5-naphthyridine-2-carbonitrile is Cn1c(=O)cc(OSC(F)(F)F)c2nc(C#N)ccc21.
What is the InChIKey of 5-methyl-6-oxo-8-(trifluoromethylsulfanyloxy)-1,5-naphthyridine-2-carbonitrile?
The InChIKey is VMTNXVKREAPBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N3O2S/c1-17-7-3-2-6(5-15)16-10(7)8(4-9(17)18)19-20-11(12,13)14/h2-4H,1H3.
What are the key properties of 5-methyl-6-oxo-8-(trifluoromethylsulfanyloxy)-1,5-naphthyridine-2-carbonitrile?
5-methyl-6-oxo-8-(trifluoromethylsulfanyloxy)-1,5-naphthyridine-2-carbonitrile has a molecular weight of 301.25 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-oxo-8-(trifluoromethylsulfanyloxy)-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 156802061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).