1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(methylsulfamoyl)benzoate

C16H14FN3O5S2 — CID 55391927

IUPAC1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OC(C)c2nnc(-c3cccs3)o2)c1
InChIInChI=1S/C16H14FN3O5S2/c1-9(14-19-20-15(25-14)13-4-3-7-26-13)24-16(21)11-8-10(5-6-12(11)17)27(22,23)18-2/h3-9,18H,1-2H3
InChIKeyFFYZMVUNABSGFX-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.76
Rot. Bonds6

About 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(methylsulfamoyl)benzoate

1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(methylsulfamoyl)benzoate (PubChem CID 55391927) has the molecular formula C16H14FN3O5S2 and a molecular weight of 411.44 g/mol. Its IUPAC name is 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(methylsulfamoyl)benzoate
PubChem CID55391927
Molecular FormulaC16H14FN3O5S2
Molecular Weight411.44 g/mol
Exact Mass411.04
IUPAC Name1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(F)c(C(=O)OC(C)c2nnc(-c3cccs3)o2)c1
InChIInChI=1S/C16H14FN3O5S2/c1-9(14-19-20-15(25-14)13-4-3-7-26-13)24-16(21)11-8-10(5-6-12(11)17)27(22,23)18-2/h3-9,18H,1-2H3
InChIKeyFFYZMVUNABSGFX-UHFFFAOYSA-N
XLogP2.76
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(methylsulfamoyl)benzoate with MolForge

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Related Compounds

[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,4-dichlorobenzoate
CID 7716323
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,6-difluorobenzoate
CID 7699524
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-2-nitrobenzoate
CID 18198894
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(methylamino)benzoate
CID 7602248
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(cyclopropylsulfamoyl)benzoate
CID 43032165
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,4,5-trimethoxybenzoate
CID 7699944
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-(dimethylsulfamoyl)benzoate
CID 7702665
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloro-5-(methylsulfamoyl)benzoate
CID 43050802
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-amino-3-methylbenzoate
CID 55391840
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 51886004
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2-cyanophenyl)benzoate
CID 7736892
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7702897

Frequently Asked Questions

What is the IUPAC name of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(methylsulfamoyl)benzoate?
The IUPAC name of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(methylsulfamoyl)benzoate (CID 55391927) is 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(methylsulfamoyl)benzoate.
What is the SMILES notation for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(methylsulfamoyl)benzoate?
The canonical SMILES for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(F)c(C(=O)OC(C)c2nnc(-c3cccs3)o2)c1.
What is the InChIKey of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(methylsulfamoyl)benzoate?
The InChIKey is FFYZMVUNABSGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O5S2/c1-9(14-19-20-15(25-14)13-4-3-7-26-13)24-16(21)11-8-10(5-6-12(11)17)27(22,23)18-2/h3-9,18H,1-2H3.
What are the key properties of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(methylsulfamoyl)benzoate?
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(methylsulfamoyl)benzoate has a molecular weight of 411.44 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2-fluoro-5-(methylsulfamoyl)benzoate is sourced from PubChem (CID 55391927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).