methyl 2-[[3-hydroxy-5-(trifluoromethylsulfanyloxy)pyridine-2-carbonyl]amino]acetate

C10H9F3N2O5S — CID 162570515

IUPACmethyl 2-[[3-hydroxy-5-(trifluoromethylsulfanyloxy)pyridine-2-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ncc(OSC(F)(F)F)cc1O
InChIInChI=1S/C10H9F3N2O5S/c1-19-7(17)4-15-9(18)8-6(16)2-5(3-14-8)20-21-10(11,12)13/h2-3,16H,4H2,1H3,(H,15,18)
InChIKeyPNQFOUNRHBNVLA-UHFFFAOYSA-N
MW326.25 g/mol
LogP1.24
Rot. Bonds5

About methyl 2-[[3-hydroxy-5-(trifluoromethylsulfanyloxy)pyridine-2-carbonyl]amino]acetate

methyl 2-[[3-hydroxy-5-(trifluoromethylsulfanyloxy)pyridine-2-carbonyl]amino]acetate (PubChem CID 162570515) has the molecular formula C10H9F3N2O5S and a molecular weight of 326.25 g/mol. Its IUPAC name is methyl 2-[[3-hydroxy-5-(trifluoromethylsulfanyloxy)pyridine-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-hydroxy-5-(trifluoromethylsulfanyloxy)pyridine-2-carbonyl]amino]acetate
PubChem CID162570515
Molecular FormulaC10H9F3N2O5S
Molecular Weight326.25 g/mol
Exact Mass326.02
IUPAC Namemethyl 2-[[3-hydroxy-5-(trifluoromethylsulfanyloxy)pyridine-2-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ncc(OSC(F)(F)F)cc1O
InChIInChI=1S/C10H9F3N2O5S/c1-19-7(17)4-15-9(18)8-6(16)2-5(3-14-8)20-21-10(11,12)13/h2-3,16H,4H2,1H3,(H,15,18)
InChIKeyPNQFOUNRHBNVLA-UHFFFAOYSA-N
XLogP1.24
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 methyl 2-[[3-hydroxy-5-(trifluoromethylsulfanyloxy)pyridine-2-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[3-hydroxy-5-(trifluoromethylsulfanyloxy)pyridine-2-carbonyl]amino]acetate (CID 162570515) is methyl 2-[[3-hydroxy-5-(trifluoromethylsulfanyloxy)pyridine-2-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-hydroxy-5-(trifluoromethylsulfanyloxy)pyridine-2-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-hydroxy-5-(trifluoromethylsulfanyloxy)pyridine-2-carbonyl]amino]acetate is COC(=O)CNC(=O)c1ncc(OSC(F)(F)F)cc1O.
What is the InChIKey of methyl 2-[[3-hydroxy-5-(trifluoromethylsulfanyloxy)pyridine-2-carbonyl]amino]acetate?
The InChIKey is PNQFOUNRHBNVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O5S/c1-19-7(17)4-15-9(18)8-6(16)2-5(3-14-8)20-21-10(11,12)13/h2-3,16H,4H2,1H3,(H,15,18).
What are the key properties of methyl 2-[[3-hydroxy-5-(trifluoromethylsulfanyloxy)pyridine-2-carbonyl]amino]acetate?
methyl 2-[[3-hydroxy-5-(trifluoromethylsulfanyloxy)pyridine-2-carbonyl]amino]acetate has a molecular weight of 326.25 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-hydroxy-5-(trifluoromethylsulfanyloxy)pyridine-2-carbonyl]amino]acetate is sourced from PubChem (CID 162570515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).