3-[5-[4-[5-(2-cyano-2-thiophen-2-ylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile

C28H14N4S5 — CID 123663793

About 3-[5-[4-[5-(2-cyano-2-thiophen-2-ylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile

3-[5-[4-[5-(2-cyano-2-thiophen-2-ylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile (PubChem CID 123663793) has the molecular formula C28H14N4S5 and a molecular weight of 566.78 g/mol. Its IUPAC name is 3-[5-[4-[5-(2-cyano-2-thiophen-2-ylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[5-[4-[5-(2-cyano-2-thiophen-2-ylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile
• PubChem CID: 123663793
• Molecular Formula: C28H14N4S5
• Molecular Weight: 566.78 g/mol
• Exact Mass: 565.98
• IUPAC Name: 3-[5-[4-[5-(2-cyano-2-thiophen-2-ylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile
• SMILES: N#CC(=Cc1ccc(-c2ccc(-c3ccc(C=C(C#N)c4cccs4)s3)c3nsnc23)s1)c1cccs1
• InChI: InChI=1S/C28H14N4S5/c29-15-17(23-3-1-11-33-23)13-19-5-9-25(35-19)21-7-8-22(28-27(21)31-37-32-28)26-10-6-20(36-26)14-18(16-30)24-4-2-12-34-24/h1-14H
• InChIKey: BFFLNNBSDPNJQG-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 73.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.78
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[5-(2-cyano-2-thiophen-2-ylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile?

The IUPAC name of 3-[5-[4-[5-(2-cyano-2-thiophen-2-ylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile (CID 123663793) is 3-[5-[4-[5-(2-cyano-2-thiophen-2-ylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile.

What is the SMILES notation for 3-[5-[4-[5-(2-cyano-2-thiophen-2-ylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile?

The canonical SMILES for 3-[5-[4-[5-(2-cyano-2-thiophen-2-ylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile is N#CC(=Cc1ccc(-c2ccc(-c3ccc(C=C(C#N)c4cccs4)s3)c3nsnc23)s1)c1cccs1.

What is the InChIKey of 3-[5-[4-[5-(2-cyano-2-thiophen-2-ylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile?

The InChIKey is BFFLNNBSDPNJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N4S5/c29-15-17(23-3-1-11-33-23)13-19-5-9-25(35-19)21-7-8-22(28-27(21)31-37-32-28)26-10-6-20(36-26)14-18(16-30)24-4-2-12-34-24/h1-14H.

What are the key properties of 3-[5-[4-[5-(2-cyano-2-thiophen-2-ylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile?

3-[5-[4-[5-(2-cyano-2-thiophen-2-ylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile has a molecular weight of 566.78 g/mol, XLogP of 9.40, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[5-(2-cyano-2-thiophen-2-ylethenyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 123663793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).