5-(5-methylthiophen-2-yl)-10-(5-prop-1-ynylthiophen-2-yl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole

C22H12N4S4 — CID 166512357

About 5-(5-methylthiophen-2-yl)-10-(5-prop-1-ynylthiophen-2-yl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole

5-(5-methylthiophen-2-yl)-10-(5-prop-1-ynylthiophen-2-yl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole (PubChem CID 166512357) has the molecular formula C22H12N4S4 and a molecular weight of 460.63 g/mol. Its IUPAC name is 5-(5-methylthiophen-2-yl)-10-(5-prop-1-ynylthiophen-2-yl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole.

Molecular Properties

• Compound Name: 5-(5-methylthiophen-2-yl)-10-(5-prop-1-ynylthiophen-2-yl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole
• PubChem CID: 166512357
• Molecular Formula: C22H12N4S4
• Molecular Weight: 460.63 g/mol
• Exact Mass: 459.99
• IUPAC Name: 5-(5-methylthiophen-2-yl)-10-(5-prop-1-ynylthiophen-2-yl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole
• SMILES: CC#Cc1ccc(-c2cc3c(cc(-c4ccc(C)s4)c4nsnc43)c3nsnc23)s1
• InChI: InChI=1S/C22H12N4S4/c1-3-4-12-6-8-18(28-12)16-10-14-13(20-22(16)26-30-24-20)9-15(17-7-5-11(2)27-17)21-19(14)23-29-25-21/h5-10H,1-2H3
• InChIKey: WUFIIQNPCYDNRR-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 51.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.63
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(5-methylthiophen-2-yl)-10-(5-prop-1-ynylthiophen-2-yl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole?

The IUPAC name of 5-(5-methylthiophen-2-yl)-10-(5-prop-1-ynylthiophen-2-yl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole (CID 166512357) is 5-(5-methylthiophen-2-yl)-10-(5-prop-1-ynylthiophen-2-yl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole.

What is the SMILES notation for 5-(5-methylthiophen-2-yl)-10-(5-prop-1-ynylthiophen-2-yl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole?

The canonical SMILES for 5-(5-methylthiophen-2-yl)-10-(5-prop-1-ynylthiophen-2-yl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole is CC#Cc1ccc(-c2cc3c(cc(-c4ccc(C)s4)c4nsnc43)c3nsnc23)s1.

What is the InChIKey of 5-(5-methylthiophen-2-yl)-10-(5-prop-1-ynylthiophen-2-yl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole?

The InChIKey is WUFIIQNPCYDNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N4S4/c1-3-4-12-6-8-18(28-12)16-10-14-13(20-22(16)26-30-24-20)9-15(17-7-5-11(2)27-17)21-19(14)23-29-25-21/h5-10H,1-2H3.

What are the key properties of 5-(5-methylthiophen-2-yl)-10-(5-prop-1-ynylthiophen-2-yl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole?

5-(5-methylthiophen-2-yl)-10-(5-prop-1-ynylthiophen-2-yl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole has a molecular weight of 460.63 g/mol, XLogP of 6.99, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-methylthiophen-2-yl)-10-(5-prop-1-ynylthiophen-2-yl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole is sourced from PubChem (CID 166512357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).