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

C13H7F3N2O4S3 — CID 44541235

IUPAC2,2,2-trifluoro-1-[5-[3-(thiophen-2-ylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone
SMILESO=C(c1ccc(-c2nc(CS(=O)(=O)c3cccs3)no2)s1)C(F)(F)F
InChIInChI=1S/C13H7F3N2O4S3/c14-13(15,16)11(19)7-3-4-8(24-7)12-17-9(18-22-12)6-25(20,21)10-2-1-5-23-10/h1-5H,6H2
InChIKeyGJBRKLVHIOIDHV-UHFFFAOYSA-N
MW408.40 g/mol
LogP3.58
Rot. Bonds5

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

2,2,2-trifluoro-1-[5-[3-(thiophen-2-ylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone (PubChem CID 44541235) has the molecular formula C13H7F3N2O4S3 and a molecular weight of 408.40 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-[3-(thiophen-2-ylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-[3-(thiophen-2-ylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone
PubChem CID44541235
Molecular FormulaC13H7F3N2O4S3
Molecular Weight408.40 g/mol
Exact Mass407.95
IUPAC Name2,2,2-trifluoro-1-[5-[3-(thiophen-2-ylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone
SMILESO=C(c1ccc(-c2nc(CS(=O)(=O)c3cccs3)no2)s1)C(F)(F)F
InChIInChI=1S/C13H7F3N2O4S3/c14-13(15,16)11(19)7-3-4-8(24-7)12-17-9(18-22-12)6-25(20,21)10-2-1-5-23-10/h1-5H,6H2
InChIKeyGJBRKLVHIOIDHV-UHFFFAOYSA-N
XLogP3.58
TPSA90.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(5-Phenyl-1,2,4-oxadiazol-3-yl)thiophene-2-sulfonamide
CID 155540596
2,2,2-Trifluoro-1-(5-(3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl)thiophen-2-yl)ethanone
CID 17747371
2,2,2-Trifluoro-1-(5-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl)ethanone
CID 25168576
2,2,2-Trifluoro-1-(5-(3-(propylsulfonylmethyl)-1,2,4-oxadiazol-5-yl)thiophen-2-yl)ethanone
CID 25168856
2,2,2-Trifluoro-1-(5-(3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl)thiophen-2-yl)ethanone
CID 44562606
2,2,2-Trifluoro-1-(5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)thiophen-2-yl)ethanone
CID 44562657
2,2,2-Trifluoro-1-(5-(3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)thiophen-2-yl)ethanone
CID 44562762
1-(5-(3-(2,4-Difluorophenyl)-1,2,4-oxadiazol-5-yl)thiophen-2-yl)-2,2,2-trifluoroethanone
CID 44562763
2,2,2-Trifluoro-1-(5-(3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl)thiophen-2-yl)ethanone
CID 44562799
2,2,2-Trifluoro-1-(5-(3-((4-fluorobenzylsulfonyl)methyl)-1,2,4-oxadiazol-5-yl)thiophen-2-yl)ethanone
CID 44562840
2,2,2-Trifluoro-1-(5-(3-phenyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl)ethanone
CID 44563236
2,2,2-Trifluoro-1-(5-(3-(2-oxo-2-(pyrrolidin-1-yl)ethyl)-1,2,4-oxadiazol-5-yl)thiophen-2-yl)ethanone
CID 44562800

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[5-[3-(thiophen-2-ylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[5-[3-(thiophen-2-ylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone (CID 44541235) is 2,2,2-trifluoro-1-[5-[3-(thiophen-2-ylsulfonylmethyl)-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-ylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[5-[3-(thiophen-2-ylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone is O=C(c1ccc(-c2nc(CS(=O)(=O)c3cccs3)no2)s1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[5-[3-(thiophen-2-ylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
The InChIKey is GJBRKLVHIOIDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O4S3/c14-13(15,16)11(19)7-3-4-8(24-7)12-17-9(18-22-12)6-25(20,21)10-2-1-5-23-10/h1-5H,6H2.
What are the key properties of 2,2,2-trifluoro-1-[5-[3-(thiophen-2-ylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone?
2,2,2-trifluoro-1-[5-[3-(thiophen-2-ylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone has a molecular weight of 408.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[5-[3-(thiophen-2-ylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 44541235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).