2-[3-cyano-4-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

C24H20N4OS — CID 102423665

About 2-[3-cyano-4-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 102423665) has the molecular formula C24H20N4OS and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[3-cyano-4-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
• PubChem CID: 102423665
• Molecular Formula: C24H20N4OS
• Molecular Weight: 412.52 g/mol
• Exact Mass: 412.14
• IUPAC Name: 2-[3-cyano-4-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
• SMILES: CN(C)c1ccc(-c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)s2)cc1
• InChI: InChI=1S/C24H20N4OS/c1-24(2)21(20(15-27)23(29-24)17(13-25)14-26)11-9-19-10-12-22(30-19)16-5-7-18(8-6-16)28(3)4/h5-12H,1-4H3/b11-9+
• InChIKey: TWTBYNDPIWQKDU-PKNBQFBNSA-N
• XLogP: 5.42
• TPSA: 83.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.52
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The IUPAC name of 2-[3-cyano-4-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 102423665) is 2-[3-cyano-4-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[3-cyano-4-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is CN(C)c1ccc(-c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)C)s2)cc1.

What is the InChIKey of 2-[3-cyano-4-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The InChIKey is TWTBYNDPIWQKDU-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H20N4OS/c1-24(2)21(20(15-27)23(29-24)17(13-25)14-26)11-9-19-10-12-22(30-19)16-5-7-18(8-6-16)28(3)4/h5-12H,1-4H3/b11-9+.

What are the key properties of 2-[3-cyano-4-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

2-[3-cyano-4-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 412.52 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-4-[(E)-2-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 102423665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).