5,5-dimethyl-2-oxo-4-[(E)-2-thiophen-2-ylethenyl]furan-3-carbonitrile

C13H11NO2S — CID 101055844

IUPAC5,5-dimethyl-2-oxo-4-[(E)-2-thiophen-2-ylethenyl]furan-3-carbonitrile
SMILESCC1(C)OC(=O)C(C#N)=C1/C=C/c1cccs1
InChIInChI=1S/C13H11NO2S/c1-13(2)11(10(8-14)12(15)16-13)6-5-9-4-3-7-17-9/h3-7H,1-2H3/b6-5+
InChIKeyNKQDMRBSVVAOQG-AATRIKPKSA-N
MW245.30 g/mol
LogP2.92
Rot. Bonds2

About 5,5-dimethyl-2-oxo-4-[(E)-2-thiophen-2-ylethenyl]furan-3-carbonitrile

5,5-dimethyl-2-oxo-4-[(E)-2-thiophen-2-ylethenyl]furan-3-carbonitrile (PubChem CID 101055844) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 5,5-dimethyl-2-oxo-4-[(E)-2-thiophen-2-ylethenyl]furan-3-carbonitrile.

Molecular Properties

Compound Name5,5-dimethyl-2-oxo-4-[(E)-2-thiophen-2-ylethenyl]furan-3-carbonitrile
PubChem CID101055844
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name5,5-dimethyl-2-oxo-4-[(E)-2-thiophen-2-ylethenyl]furan-3-carbonitrile
SMILESCC1(C)OC(=O)C(C#N)=C1/C=C/c1cccs1
InChIInChI=1S/C13H11NO2S/c1-13(2)11(10(8-14)12(15)16-13)6-5-9-4-3-7-17-9/h3-7H,1-2H3/b6-5+
InChIKeyNKQDMRBSVVAOQG-AATRIKPKSA-N
XLogP2.92
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,5-dimethyl-2-oxo-4-[(E)-2-thiophen-2-ylethenyl]furan-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,5-dimethyl-2-oxo-4-[(E)-prop-1-enyl]furan-3-carbonitrile
CID 171836960
5-ethyl-5-methyl-4-oxo-2-thiophen-2-ylfuran-3-carbonitrile
CID 102363861
trimethyl(2-thiophen-2-ylethenoxy)silane
CID 72819542
4-thiophen-2-ylbut-3-enenitrile
CID 170799049
5-(dimethylamino)-2-(2-thiophen-2-ylethenyl)-1,3-oxazole-4-carbonitrile
CID 2989339
4,4-dimethyl-2-(2-thiophen-2-ylethenyl)-5H-1,3-oxazole
CID 3041207
5-methyl-7-[(E)-2-thiophen-2-ylethenyl]-6H-1,4-diazepine-2,3-dicarbonitrile
CID 101135975
N-(4-cyanophenyl)-3-thiophen-2-ylprop-2-enamide
CID 3662028
(E)-N-(4-cyanophenyl)-3-thiophen-2-ylprop-2-enamide
CID 2389446
(E)-2-thiophen-2-ylethenol
CID 89297537
2-[2,6-bis[(E)-2-thiophen-2-ylethenyl]pyran-4-ylidene]propanedinitrile
CID 101087476
CID 11426392
CID 11426392

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-oxo-4-[(E)-2-thiophen-2-ylethenyl]furan-3-carbonitrile?
The IUPAC name of 5,5-dimethyl-2-oxo-4-[(E)-2-thiophen-2-ylethenyl]furan-3-carbonitrile (CID 101055844) is 5,5-dimethyl-2-oxo-4-[(E)-2-thiophen-2-ylethenyl]furan-3-carbonitrile.
What is the SMILES notation for 5,5-dimethyl-2-oxo-4-[(E)-2-thiophen-2-ylethenyl]furan-3-carbonitrile?
The canonical SMILES for 5,5-dimethyl-2-oxo-4-[(E)-2-thiophen-2-ylethenyl]furan-3-carbonitrile is CC1(C)OC(=O)C(C#N)=C1/C=C/c1cccs1.
What is the InChIKey of 5,5-dimethyl-2-oxo-4-[(E)-2-thiophen-2-ylethenyl]furan-3-carbonitrile?
The InChIKey is NKQDMRBSVVAOQG-AATRIKPKSA-N. The full InChI is InChI=1S/C13H11NO2S/c1-13(2)11(10(8-14)12(15)16-13)6-5-9-4-3-7-17-9/h3-7H,1-2H3/b6-5+.
What are the key properties of 5,5-dimethyl-2-oxo-4-[(E)-2-thiophen-2-ylethenyl]furan-3-carbonitrile?
5,5-dimethyl-2-oxo-4-[(E)-2-thiophen-2-ylethenyl]furan-3-carbonitrile has a molecular weight of 245.30 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-oxo-4-[(E)-2-thiophen-2-ylethenyl]furan-3-carbonitrile is sourced from PubChem (CID 101055844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).