2-[4-(1H-benzotriazol-4-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline

C41H24N8OS2 — CID 141108456

About 2-[4-(1H-benzotriazol-4-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline

2-[4-(1H-benzotriazol-4-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline (PubChem CID 141108456) has the molecular formula C41H24N8OS2 and a molecular weight of 708.83 g/mol. Its IUPAC name is 2-[4-(1H-benzotriazol-4-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline.

Molecular Properties

• Compound Name: 2-[4-(1H-benzotriazol-4-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline
• PubChem CID: 141108456
• Molecular Formula: C41H24N8OS2
• Molecular Weight: 708.83 g/mol
• Exact Mass: 708.15
• IUPAC Name: 2-[4-(1H-benzotriazol-4-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline
• SMILES: c1coc(-c2c(-c3cccs3)sc3c(-c4cnc5ccccc5n4)c(-c4cc[nH]n4)c(-c4cc5ccccc5[nH]4)c(-c4cccc5[nH]nnc45)c23)c1
• InChI: InChI=1S/C41H24N8OS2/c1-2-10-24-22(8-1)20-29(44-24)35-33(23-9-5-13-28-39(23)48-49-47-28)38-37(31-14-6-18-50-31)40(32-15-7-19-51-32)52-41(38)36(34(35)27-16-17-43-46-27)30-21-42-25-11-3-4-12-26(25)45-30/h1-21,44H,(H,43,46)(H,47,48,49)
• InChIKey: OEZYVSSLACIUNS-UHFFFAOYSA-N
• XLogP: 10.98
• TPSA: 124.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.83
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-benzotriazol-4-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline?

The IUPAC name of 2-[4-(1H-benzotriazol-4-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline (CID 141108456) is 2-[4-(1H-benzotriazol-4-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline.

What is the SMILES notation for 2-[4-(1H-benzotriazol-4-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline?

The canonical SMILES for 2-[4-(1H-benzotriazol-4-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline is c1coc(-c2c(-c3cccs3)sc3c(-c4cnc5ccccc5n4)c(-c4cc[nH]n4)c(-c4cc5ccccc5[nH]4)c(-c4cccc5[nH]nnc45)c23)c1.

What is the InChIKey of 2-[4-(1H-benzotriazol-4-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline?

The InChIKey is OEZYVSSLACIUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N8OS2/c1-2-10-24-22(8-1)20-29(44-24)35-33(23-9-5-13-28-39(23)48-49-47-28)38-37(31-14-6-18-50-31)40(32-15-7-19-51-32)52-41(38)36(34(35)27-16-17-43-46-27)30-21-42-25-11-3-4-12-26(25)45-30/h1-21,44H,(H,43,46)(H,47,48,49).

What are the key properties of 2-[4-(1H-benzotriazol-4-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline?

2-[4-(1H-benzotriazol-4-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline has a molecular weight of 708.83 g/mol, XLogP of 10.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1H-benzotriazol-4-yl)-3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-2-thiophen-2-yl-1-benzothiophen-7-yl]quinoxaline is sourced from PubChem (CID 141108456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).