2-(2-methylphenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile

C16H11NOS2 — CID 80745669

IUPAC2-(2-methylphenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile
SMILESCc1ccccc1C(C#N)C(=O)c1cc2sccc2s1
InChIInChI=1S/C16H11NOS2/c1-10-4-2-3-5-11(10)12(9-17)16(18)15-8-14-13(20-15)6-7-19-14/h2-8,12H,1H3
InChIKeyDTWJNRDSZCVJHG-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.76
Rot. Bonds3

About 2-(2-methylphenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile

2-(2-methylphenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile (PubChem CID 80745669) has the molecular formula C16H11NOS2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-(2-methylphenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile.

Molecular Properties

Compound Name2-(2-methylphenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile
PubChem CID80745669
Molecular FormulaC16H11NOS2
Molecular Weight297.40 g/mol
Exact Mass297.03
IUPAC Name2-(2-methylphenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile
SMILESCc1ccccc1C(C#N)C(=O)c1cc2sccc2s1
InChIInChI=1S/C16H11NOS2/c1-10-4-2-3-5-11(10)12(9-17)16(18)15-8-14-13(20-15)6-7-19-14/h2-8,12H,1H3
InChIKeyDTWJNRDSZCVJHG-UHFFFAOYSA-N
XLogP4.76
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-methylphenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile 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

3-oxo-3-thieno[3,2-b]thiophen-5-yl-2-thiophen-2-ylpropanenitrile
CID 80745173
2-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropanenitrile
CID 43156734
3-(2,4-dimethylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333910
2-(2-methylphenyl)-3-oxo-3-pyrimidin-2-ylpropanenitrile
CID 114552543
(2-methylphenyl)-thieno[3,2-b]thiophen-5-ylmethanol
CID 114979263
3-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 63048605
3-(2-bromophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333924
3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333938
3-(5-bromo-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 65308011
2-amino-2-hydroxy-1-thieno[3,2-b]thiophen-5-ylethanone
CID 170138126
4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile
CID 43156731
(2-methylphenyl)-thieno[3,2-b]thiophen-5-ylmethanamine
CID 115795113

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile?
The IUPAC name of 2-(2-methylphenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile (CID 80745669) is 2-(2-methylphenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile.
What is the SMILES notation for 2-(2-methylphenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile?
The canonical SMILES for 2-(2-methylphenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile is Cc1ccccc1C(C#N)C(=O)c1cc2sccc2s1.
What is the InChIKey of 2-(2-methylphenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile?
The InChIKey is DTWJNRDSZCVJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NOS2/c1-10-4-2-3-5-11(10)12(9-17)16(18)15-8-14-13(20-15)6-7-19-14/h2-8,12H,1H3.
What are the key properties of 2-(2-methylphenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile?
2-(2-methylphenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile has a molecular weight of 297.40 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile is sourced from PubChem (CID 80745669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).