2-[(2E,4E)-5-[5-(dimethylamino)thiophen-2-yl]penta-2,4-dienylidene]propanedinitrile

C14H13N3S — CID 71529646

IUPAC2-[(2E,4E)-5-[5-(dimethylamino)thiophen-2-yl]penta-2,4-dienylidene]propanedinitrile
SMILESCN(C)c1ccc(/C=C/C=C/C=C(C#N)C#N)s1
InChIInChI=1S/C14H13N3S/c1-17(2)14-9-8-13(18-14)7-5-3-4-6-12(10-15)11-16/h3-9H,1-2H3/b4-3+,7-5+
InChIKeyCRTLOGGIESVJPF-BDWKERMESA-N
MW255.35 g/mol
LogP3.36
Rot. Bonds4

About 2-[(2E,4E)-5-[5-(dimethylamino)thiophen-2-yl]penta-2,4-dienylidene]propanedinitrile

2-[(2E,4E)-5-[5-(dimethylamino)thiophen-2-yl]penta-2,4-dienylidene]propanedinitrile (PubChem CID 71529646) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 2-[(2E,4E)-5-[5-(dimethylamino)thiophen-2-yl]penta-2,4-dienylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2E,4E)-5-[5-(dimethylamino)thiophen-2-yl]penta-2,4-dienylidene]propanedinitrile
PubChem CID71529646
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name2-[(2E,4E)-5-[5-(dimethylamino)thiophen-2-yl]penta-2,4-dienylidene]propanedinitrile
SMILESCN(C)c1ccc(/C=C/C=C/C=C(C#N)C#N)s1
InChIInChI=1S/C14H13N3S/c1-17(2)14-9-8-13(18-14)7-5-3-4-6-12(10-15)11-16/h3-9H,1-2H3/b4-3+,7-5+
InChIKeyCRTLOGGIESVJPF-BDWKERMESA-N
XLogP3.36
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(2E,4E)-5-[5-(dimethylamino)thiophen-2-yl]penta-2,4-dienylidene]propanedinitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E)-5-[5-(dimethylamino)thiophen-2-yl]penta-2,4-dienylidene]propanedinitrile?
The IUPAC name of 2-[(2E,4E)-5-[5-(dimethylamino)thiophen-2-yl]penta-2,4-dienylidene]propanedinitrile (CID 71529646) is 2-[(2E,4E)-5-[5-(dimethylamino)thiophen-2-yl]penta-2,4-dienylidene]propanedinitrile.
What is the SMILES notation for 2-[(2E,4E)-5-[5-(dimethylamino)thiophen-2-yl]penta-2,4-dienylidene]propanedinitrile?
The canonical SMILES for 2-[(2E,4E)-5-[5-(dimethylamino)thiophen-2-yl]penta-2,4-dienylidene]propanedinitrile is CN(C)c1ccc(/C=C/C=C/C=C(C#N)C#N)s1.
What is the InChIKey of 2-[(2E,4E)-5-[5-(dimethylamino)thiophen-2-yl]penta-2,4-dienylidene]propanedinitrile?
The InChIKey is CRTLOGGIESVJPF-BDWKERMESA-N. The full InChI is InChI=1S/C14H13N3S/c1-17(2)14-9-8-13(18-14)7-5-3-4-6-12(10-15)11-16/h3-9H,1-2H3/b4-3+,7-5+.
What are the key properties of 2-[(2E,4E)-5-[5-(dimethylamino)thiophen-2-yl]penta-2,4-dienylidene]propanedinitrile?
2-[(2E,4E)-5-[5-(dimethylamino)thiophen-2-yl]penta-2,4-dienylidene]propanedinitrile has a molecular weight of 255.35 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E)-5-[5-(dimethylamino)thiophen-2-yl]penta-2,4-dienylidene]propanedinitrile is sourced from PubChem (CID 71529646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).