methyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoate

C14H10N2O3S — CID 718849

IUPACmethyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3cccs3)no2)cc1
InChIInChI=1S/C14H10N2O3S/c1-18-14(17)10-6-4-9(5-7-10)13-15-12(16-19-13)11-3-2-8-20-11/h2-8H,1H3
InChIKeyQQUPFNWCXUVTOV-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.25
Rot. Bonds3

About methyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoate

methyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoate (PubChem CID 718849) has the molecular formula C14H10N2O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is methyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoate
PubChem CID718849
Molecular FormulaC14H10N2O3S
Molecular Weight286.31 g/mol
Exact Mass286.04
IUPAC Namemethyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3cccs3)no2)cc1
InChIInChI=1S/C14H10N2O3S/c1-18-14(17)10-6-4-9(5-7-10)13-15-12(16-19-13)11-3-2-8-20-11/h2-8H,1H3
InChIKeyQQUPFNWCXUVTOV-UHFFFAOYSA-N
XLogP3.25
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoate?
The IUPAC name of methyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoate (CID 718849) is methyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoate.
What is the SMILES notation for methyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoate?
The canonical SMILES for methyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoate is COC(=O)c1ccc(-c2nc(-c3cccs3)no2)cc1.
What is the InChIKey of methyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoate?
The InChIKey is QQUPFNWCXUVTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3S/c1-18-14(17)10-6-4-9(5-7-10)13-15-12(16-19-13)11-3-2-8-20-11/h2-8H,1H3.
What are the key properties of methyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoate?
methyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoate has a molecular weight of 286.31 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoate is sourced from PubChem (CID 718849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).