5-ethyl-5-methyl-4-oxo-2-thiophen-2-ylfuran-3-carbonitrile

C12H11NO2S — CID 102363861

IUPAC5-ethyl-5-methyl-4-oxo-2-thiophen-2-ylfuran-3-carbonitrile
SMILESCCC1(C)OC(c2cccs2)=C(C#N)C1=O
InChIInChI=1S/C12H11NO2S/c1-3-12(2)11(14)8(7-13)10(15-12)9-5-4-6-16-9/h4-6H,3H2,1-2H3
InChIKeyYFWUXMFOKZYORF-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.75
Rot. Bonds2

About 5-ethyl-5-methyl-4-oxo-2-thiophen-2-ylfuran-3-carbonitrile

5-ethyl-5-methyl-4-oxo-2-thiophen-2-ylfuran-3-carbonitrile (PubChem CID 102363861) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 5-ethyl-5-methyl-4-oxo-2-thiophen-2-ylfuran-3-carbonitrile.

Molecular Properties

Compound Name5-ethyl-5-methyl-4-oxo-2-thiophen-2-ylfuran-3-carbonitrile
PubChem CID102363861
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name5-ethyl-5-methyl-4-oxo-2-thiophen-2-ylfuran-3-carbonitrile
SMILESCCC1(C)OC(c2cccs2)=C(C#N)C1=O
InChIInChI=1S/C12H11NO2S/c1-3-12(2)11(14)8(7-13)10(15-12)9-5-4-6-16-9/h4-6H,3H2,1-2H3
InChIKeyYFWUXMFOKZYORF-UHFFFAOYSA-N
XLogP2.75
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-methyl-4-oxo-2-thiophen-2-ylfuran-3-carbonitrile?
The IUPAC name of 5-ethyl-5-methyl-4-oxo-2-thiophen-2-ylfuran-3-carbonitrile (CID 102363861) is 5-ethyl-5-methyl-4-oxo-2-thiophen-2-ylfuran-3-carbonitrile.
What is the SMILES notation for 5-ethyl-5-methyl-4-oxo-2-thiophen-2-ylfuran-3-carbonitrile?
The canonical SMILES for 5-ethyl-5-methyl-4-oxo-2-thiophen-2-ylfuran-3-carbonitrile is CCC1(C)OC(c2cccs2)=C(C#N)C1=O.
What is the InChIKey of 5-ethyl-5-methyl-4-oxo-2-thiophen-2-ylfuran-3-carbonitrile?
The InChIKey is YFWUXMFOKZYORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-3-12(2)11(14)8(7-13)10(15-12)9-5-4-6-16-9/h4-6H,3H2,1-2H3.
What are the key properties of 5-ethyl-5-methyl-4-oxo-2-thiophen-2-ylfuran-3-carbonitrile?
5-ethyl-5-methyl-4-oxo-2-thiophen-2-ylfuran-3-carbonitrile has a molecular weight of 233.29 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-methyl-4-oxo-2-thiophen-2-ylfuran-3-carbonitrile is sourced from PubChem (CID 102363861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).