3-(3-methylthiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile

C12H9NOS2 — CID 62502066

IUPAC3-(3-methylthiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
SMILESCc1ccsc1C(=O)C(C#N)c1cccs1
InChIInChI=1S/C12H9NOS2/c1-8-4-6-16-12(8)11(14)9(7-13)10-3-2-5-15-10/h2-6,9H,1H3
InChIKeyXGXOTEPXTJWKDX-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.61
Rot. Bonds3

About 3-(3-methylthiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile

3-(3-methylthiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile (PubChem CID 62502066) has the molecular formula C12H9NOS2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-(3-methylthiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile.

Molecular Properties

Compound Name3-(3-methylthiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
PubChem CID62502066
Molecular FormulaC12H9NOS2
Molecular Weight247.34 g/mol
Exact Mass247.01
IUPAC Name3-(3-methylthiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
SMILESCc1ccsc1C(=O)C(C#N)c1cccs1
InChIInChI=1S/C12H9NOS2/c1-8-4-6-16-12(8)11(14)9(7-13)10-3-2-5-15-10/h2-6,9H,1H3
InChIKeyXGXOTEPXTJWKDX-UHFFFAOYSA-N
XLogP3.61
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(3-methylthiophen-2-yl)-3-oxo-2-thiophen-2-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-(3-chlorothiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 80644592
2-(2-chloro-6-fluorophenyl)-3-(3-methylthiophen-2-yl)-3-oxopropanenitrile
CID 43334060
3-(3,5-dichlorophenyl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 55079083
3-oxo-3-thieno[3,2-b]thiophen-5-yl-2-thiophen-2-ylpropanenitrile
CID 80745173
3-(1,3-dimethylpyrazol-4-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 102801630
3-oxo-2-thiophen-2-yl-3-(2,3,4-trifluorophenyl)propanenitrile
CID 79749228
methyl 3-cyano-2-oxo-3-thiophen-2-ylpropanoate
CID 16740606
2-(2-methylphenyl)-3-oxo-3-thiophen-2-ylpropanenitrile
CID 43156734
2-hydroxy-3,3-dimethyl-1-(3-methylthiophen-2-yl)butan-1-one
CID 103456225
3-oxo-2-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propanenitrile
CID 116628765
2-(hydroxymethyl)-3-methyl-1-(3-methylthiophen-2-yl)butan-1-one
CID 116923381
2-(hydroxymethyl)-1-(3-methylthiophen-2-yl)butan-1-one
CID 116923143

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylthiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile?
The IUPAC name of 3-(3-methylthiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile (CID 62502066) is 3-(3-methylthiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile.
What is the SMILES notation for 3-(3-methylthiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile?
The canonical SMILES for 3-(3-methylthiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile is Cc1ccsc1C(=O)C(C#N)c1cccs1.
What is the InChIKey of 3-(3-methylthiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile?
The InChIKey is XGXOTEPXTJWKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NOS2/c1-8-4-6-16-12(8)11(14)9(7-13)10-3-2-5-15-10/h2-6,9H,1H3.
What are the key properties of 3-(3-methylthiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile?
3-(3-methylthiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile has a molecular weight of 247.34 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylthiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile is sourced from PubChem (CID 62502066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).