2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]thiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile

C26H16N4S3 — CID 130182434

About 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]thiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile

2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]thiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile (PubChem CID 130182434) has the molecular formula C26H16N4S3 and a molecular weight of 480.64 g/mol. Its IUPAC name is 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]thiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]thiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile
• PubChem CID: 130182434
• Molecular Formula: C26H16N4S3
• Molecular Weight: 480.64 g/mol
• Exact Mass: 480.05
• IUPAC Name: 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]thiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile
• SMILES: Cc1c(-c2ccc(/C=C/C=C(C#N)C#N)s2)sc(-c2ccc(/C=C/C=C(C#N)C#N)s2)c1C
• InChI: InChI=1S/C26H16N4S3/c1-17-18(2)26(24-12-10-22(32-24)8-4-6-20(15-29)16-30)33-25(17)23-11-9-21(31-23)7-3-5-19(13-27)14-28/h3-12H,1-2H3/b7-3+,8-4+
• InChIKey: SZWUKOWXUKMIKJ-FCXRPNKRSA-N
• XLogP: 7.80
• TPSA: 95.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.64
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]thiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile?

The IUPAC name of 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]thiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile (CID 130182434) is 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]thiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile.

What is the SMILES notation for 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]thiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile?

The canonical SMILES for 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]thiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile is Cc1c(-c2ccc(/C=C/C=C(C#N)C#N)s2)sc(-c2ccc(/C=C/C=C(C#N)C#N)s2)c1C.

What is the InChIKey of 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]thiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile?

The InChIKey is SZWUKOWXUKMIKJ-FCXRPNKRSA-N. The full InChI is InChI=1S/C26H16N4S3/c1-17-18(2)26(24-12-10-22(32-24)8-4-6-20(15-29)16-30)33-25(17)23-11-9-21(31-23)7-3-5-19(13-27)14-28/h3-12H,1-2H3/b7-3+,8-4+.

What are the key properties of 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]thiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile?

2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]thiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile has a molecular weight of 480.64 g/mol, XLogP of 7.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-3-[5-[5-[5-[(1E)-4,4-dicyanobuta-1,3-dienyl]thiophen-2-yl]-3,4-dimethylthiophen-2-yl]thiophen-2-yl]prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 130182434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).