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

C8H8N2O3S — CID 166702021

IUPAC3-(3-methoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one
SMILESCOc1cc(C)sc1-c1noc(=O)[nH]1
InChIInChI=1S/C8H8N2O3S/c1-4-3-5(12-2)6(14-4)7-9-8(11)13-10-7/h3H,1-2H3,(H,9,10,11)
InChIKeyPVDUBGZGAIRKLK-UHFFFAOYSA-N
MW212.23 g/mol
LogP1.41
Rot. Bonds2

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

3-(3-methoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one (PubChem CID 166702021) has the molecular formula C8H8N2O3S and a molecular weight of 212.23 g/mol. Its IUPAC name is 3-(3-methoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-(3-methoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one
PubChem CID166702021
Molecular FormulaC8H8N2O3S
Molecular Weight212.23 g/mol
Exact Mass212.03
IUPAC Name3-(3-methoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one
SMILESCOc1cc(C)sc1-c1noc(=O)[nH]1
InChIInChI=1S/C8H8N2O3S/c1-4-3-5(12-2)6(14-4)7-9-8(11)13-10-7/h3H,1-2H3,(H,9,10,11)
InChIKeyPVDUBGZGAIRKLK-UHFFFAOYSA-N
XLogP1.41
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-(3-methoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one (CID 166702021) is 3-(3-methoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-(3-methoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-(3-methoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one is COc1cc(C)sc1-c1noc(=O)[nH]1.
What is the InChIKey of 3-(3-methoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one?
The InChIKey is PVDUBGZGAIRKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3S/c1-4-3-5(12-2)6(14-4)7-9-8(11)13-10-7/h3H,1-2H3,(H,9,10,11).
What are the key properties of 3-(3-methoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one?
3-(3-methoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one has a molecular weight of 212.23 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-5-methylthiophen-2-yl)-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 166702021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).