3-(3-ethoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one

C9H10N2O3S — CID 142472987

IUPAC3-(3-ethoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one
SMILESCCOc1cc(C)sc1-c1noc(=O)[nH]1
InChIInChI=1S/C9H10N2O3S/c1-3-13-6-4-5(2)15-7(6)8-10-9(12)14-11-8/h4H,3H2,1-2H3,(H,10,11,12)
InChIKeyCXASSUGEJCUGIF-UHFFFAOYSA-N
MW226.26 g/mol
LogP1.80
Rot. Bonds3

About 3-(3-ethoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one

3-(3-ethoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one (PubChem CID 142472987) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is 3-(3-ethoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-(3-ethoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one
PubChem CID142472987
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Name3-(3-ethoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one
SMILESCCOc1cc(C)sc1-c1noc(=O)[nH]1
InChIInChI=1S/C9H10N2O3S/c1-3-13-6-4-5(2)15-7(6)8-10-9(12)14-11-8/h4H,3H2,1-2H3,(H,10,11,12)
InChIKeyCXASSUGEJCUGIF-UHFFFAOYSA-N
XLogP1.80
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-(3-ethoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one (CID 142472987) is 3-(3-ethoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-(3-ethoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-(3-ethoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one is CCOc1cc(C)sc1-c1noc(=O)[nH]1.
What is the InChIKey of 3-(3-ethoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one?
The InChIKey is CXASSUGEJCUGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S/c1-3-13-6-4-5(2)15-7(6)8-10-9(12)14-11-8/h4H,3H2,1-2H3,(H,10,11,12).
What are the key properties of 3-(3-ethoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one?
3-(3-ethoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one has a molecular weight of 226.26 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 142472987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).