2,2,2-trifluoro-1-[5-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone

C14H8F3N3O2S — CID 68509316

IUPAC2,2,2-trifluoro-1-[5-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone
SMILESCc1cccnc1-c1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1
InChIInChI=1S/C14H8F3N3O2S/c1-7-3-2-6-18-10(7)12-19-13(22-20-12)9-5-4-8(23-9)11(21)14(15,16)17/h2-6H,1H3
InChIKeyJQXGHMZNRTXIHL-UHFFFAOYSA-N
MW339.30 g/mol
LogP3.91
Rot. Bonds3

About 2,2,2-trifluoro-1-[5-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone

2,2,2-trifluoro-1-[5-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone (PubChem CID 68509316) has the molecular formula C14H8F3N3O2S and a molecular weight of 339.30 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone
PubChem CID68509316
Molecular FormulaC14H8F3N3O2S
Molecular Weight339.30 g/mol
Exact Mass339.03
IUPAC Name2,2,2-trifluoro-1-[5-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone
SMILESCc1cccnc1-c1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1
InChIInChI=1S/C14H8F3N3O2S/c1-7-3-2-6-18-10(7)12-19-13(22-20-12)9-5-4-8(23-9)11(21)14(15,16)17/h2-6H,1H3
InChIKeyJQXGHMZNRTXIHL-UHFFFAOYSA-N
XLogP3.91
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[5-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[5-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone (CID 68509316) is 2,2,2-trifluoro-1-[5-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[5-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone is Cc1cccnc1-c1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1.
What is the InChIKey of 2,2,2-trifluoro-1-[5-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
The InChIKey is JQXGHMZNRTXIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O2S/c1-7-3-2-6-18-10(7)12-19-13(22-20-12)9-5-4-8(23-9)11(21)14(15,16)17/h2-6H,1H3.
What are the key properties of 2,2,2-trifluoro-1-[5-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
2,2,2-trifluoro-1-[5-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone has a molecular weight of 339.30 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[5-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 68509316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).