4-(4-methoxyphenyl)-7-(2-pyridin-3-ylethynyl)-2,1,3-benzothiadiazole

C60H39N9O3S3 — CID 139043299

About 4-(4-methoxyphenyl)-7-(2-pyridin-3-ylethynyl)-2,1,3-benzothiadiazole

4-(4-methoxyphenyl)-7-(2-pyridin-3-ylethynyl)-2,1,3-benzothiadiazole (PubChem CID 139043299) has the molecular formula C60H39N9O3S3 and a molecular weight of 1030.23 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-7-(2-pyridin-3-ylethynyl)-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4-(4-methoxyphenyl)-7-(2-pyridin-3-ylethynyl)-2,1,3-benzothiadiazole
• PubChem CID: 139043299
• Molecular Formula: C60H39N9O3S3
• Molecular Weight: 1030.23 g/mol
• Exact Mass: 1029.23
• IUPAC Name: 4-(4-methoxyphenyl)-7-(2-pyridin-3-ylethynyl)-2,1,3-benzothiadiazole
• SMILES: COc1ccc(-c2ccc(C#Cc3cccnc3)c3nsnc23)cc1.COc1ccc(-c2ccc(C#Cc3cccnc3)c3nsnc23)cc1.COc1ccc(-c2ccc(C#Cc3cccnc3)c3nsnc23)cc1
• InChI: InChI=1S/3C20H13N3OS/c3*1-24-17-9-6-15(7-10-17)18-11-8-16(19-20(18)23-25-22-19)5-4-14-3-2-12-21-13-14/h3*2-3,6-13H,1H3
• InChIKey: HJXXPFVLCRPEPT-UHFFFAOYSA-N
• XLogP: 12.49
• TPSA: 143.70 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.23
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-7-(2-pyridin-3-ylethynyl)-2,1,3-benzothiadiazole?

The IUPAC name of 4-(4-methoxyphenyl)-7-(2-pyridin-3-ylethynyl)-2,1,3-benzothiadiazole (CID 139043299) is 4-(4-methoxyphenyl)-7-(2-pyridin-3-ylethynyl)-2,1,3-benzothiadiazole.

What is the SMILES notation for 4-(4-methoxyphenyl)-7-(2-pyridin-3-ylethynyl)-2,1,3-benzothiadiazole?

The canonical SMILES for 4-(4-methoxyphenyl)-7-(2-pyridin-3-ylethynyl)-2,1,3-benzothiadiazole is COc1ccc(-c2ccc(C#Cc3cccnc3)c3nsnc23)cc1.COc1ccc(-c2ccc(C#Cc3cccnc3)c3nsnc23)cc1.COc1ccc(-c2ccc(C#Cc3cccnc3)c3nsnc23)cc1.

What is the InChIKey of 4-(4-methoxyphenyl)-7-(2-pyridin-3-ylethynyl)-2,1,3-benzothiadiazole?

The InChIKey is HJXXPFVLCRPEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H13N3OS/c3*1-24-17-9-6-15(7-10-17)18-11-8-16(19-20(18)23-25-22-19)5-4-14-3-2-12-21-13-14/h3*2-3,6-13H,1H3.

What are the key properties of 4-(4-methoxyphenyl)-7-(2-pyridin-3-ylethynyl)-2,1,3-benzothiadiazole?

4-(4-methoxyphenyl)-7-(2-pyridin-3-ylethynyl)-2,1,3-benzothiadiazole has a molecular weight of 1030.23 g/mol, XLogP of 12.49, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methoxyphenyl)-7-(2-pyridin-3-ylethynyl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 139043299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).