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

C13H7F3N2O2S2 — CID 44562799

IUPAC2,2,2-trifluoro-1-[5-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone
SMILESO=C(c1ccc(-c2nc(Cc3cccs3)no2)s1)C(F)(F)F
InChIInChI=1S/C13H7F3N2O2S2/c14-13(15,16)11(19)8-3-4-9(22-8)12-17-10(18-20-12)6-7-2-1-5-21-7/h1-5H,6H2
InChIKeyAVTYXXHFKLUIQU-UHFFFAOYSA-N
MW344.34 g/mol
LogP4.20
Rot. Bonds4

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

2,2,2-trifluoro-1-[5-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone (PubChem CID 44562799) has the molecular formula C13H7F3N2O2S2 and a molecular weight of 344.34 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone
PubChem CID44562799
Molecular FormulaC13H7F3N2O2S2
Molecular Weight344.34 g/mol
Exact Mass343.99
IUPAC Name2,2,2-trifluoro-1-[5-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone
SMILESO=C(c1ccc(-c2nc(Cc3cccs3)no2)s1)C(F)(F)F
InChIInChI=1S/C13H7F3N2O2S2/c14-13(15,16)11(19)8-3-4-9(22-8)12-17-10(18-20-12)6-7-2-1-5-21-7/h1-5H,6H2
InChIKeyAVTYXXHFKLUIQU-UHFFFAOYSA-N
XLogP4.20
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 54.20
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-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[5-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone (CID 44562799) is 2,2,2-trifluoro-1-[5-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[5-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone is O=C(c1ccc(-c2nc(Cc3cccs3)no2)s1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[5-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
The InChIKey is AVTYXXHFKLUIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O2S2/c14-13(15,16)11(19)8-3-4-9(22-8)12-17-10(18-20-12)6-7-2-1-5-21-7/h1-5H,6H2.
What are the key properties of 2,2,2-trifluoro-1-[5-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
2,2,2-trifluoro-1-[5-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone has a molecular weight of 344.34 g/mol, XLogP of 4.20, 4 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-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 44562799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).