4-[2-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-5-(1H-indazol-3-yl)-1,3-benzoxazol-6-yl]-2,1,3-benzoxadiazole

C34H18N8O2S — CID 141107369

About 4-[2-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-5-(1H-indazol-3-yl)-1,3-benzoxazol-6-yl]-2,1,3-benzoxadiazole

4-[2-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-5-(1H-indazol-3-yl)-1,3-benzoxazol-6-yl]-2,1,3-benzoxadiazole (PubChem CID 141107369) has the molecular formula C34H18N8O2S and a molecular weight of 602.64 g/mol. Its IUPAC name is 4-[2-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-5-(1H-indazol-3-yl)-1,3-benzoxazol-6-yl]-2,1,3-benzoxadiazole.

Molecular Properties

• Compound Name: 4-[2-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-5-(1H-indazol-3-yl)-1,3-benzoxazol-6-yl]-2,1,3-benzoxadiazole
• PubChem CID: 141107369
• Molecular Formula: C34H18N8O2S
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.13
• IUPAC Name: 4-[2-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-5-(1H-indazol-3-yl)-1,3-benzoxazol-6-yl]-2,1,3-benzoxadiazole
• SMILES: c1ccc2sc(-c3nc4c(-c5cccc6[nH]nnc56)c(-c5n[nH]c6ccccc56)c(-c5cccc6nonc56)cc4o3)cc2c1
• InChI: InChI=1S/C34H18N8O2S/c1-4-14-26-17(7-1)15-27(45-26)34-35-33-25(43-34)16-21(18-9-5-13-24-31(18)41-44-40-24)29(32-19-8-2-3-11-22(19)36-38-32)28(33)20-10-6-12-23-30(20)39-42-37-23/h1-16H,(H,36,38)(H,37,39,42)
• InChIKey: BXHSXYDNJGINCE-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 135.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-5-(1H-indazol-3-yl)-1,3-benzoxazol-6-yl]-2,1,3-benzoxadiazole?

The IUPAC name of 4-[2-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-5-(1H-indazol-3-yl)-1,3-benzoxazol-6-yl]-2,1,3-benzoxadiazole (CID 141107369) is 4-[2-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-5-(1H-indazol-3-yl)-1,3-benzoxazol-6-yl]-2,1,3-benzoxadiazole.

What is the SMILES notation for 4-[2-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-5-(1H-indazol-3-yl)-1,3-benzoxazol-6-yl]-2,1,3-benzoxadiazole?

The canonical SMILES for 4-[2-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-5-(1H-indazol-3-yl)-1,3-benzoxazol-6-yl]-2,1,3-benzoxadiazole is c1ccc2sc(-c3nc4c(-c5cccc6[nH]nnc56)c(-c5n[nH]c6ccccc56)c(-c5cccc6nonc56)cc4o3)cc2c1.

What is the InChIKey of 4-[2-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-5-(1H-indazol-3-yl)-1,3-benzoxazol-6-yl]-2,1,3-benzoxadiazole?

The InChIKey is BXHSXYDNJGINCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18N8O2S/c1-4-14-26-17(7-1)15-27(45-26)34-35-33-25(43-34)16-21(18-9-5-13-24-31(18)41-44-40-24)29(32-19-8-2-3-11-22(19)36-38-32)28(33)20-10-6-12-23-30(20)39-42-37-23/h1-16H,(H,36,38)(H,37,39,42).

What are the key properties of 4-[2-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-5-(1H-indazol-3-yl)-1,3-benzoxazol-6-yl]-2,1,3-benzoxadiazole?

4-[2-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-5-(1H-indazol-3-yl)-1,3-benzoxazol-6-yl]-2,1,3-benzoxadiazole has a molecular weight of 602.64 g/mol, XLogP of 8.39, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-5-(1H-indazol-3-yl)-1,3-benzoxazol-6-yl]-2,1,3-benzoxadiazole is sourced from PubChem (CID 141107369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).