3-[6-(1,2,3-benzothiadiazol-4-yl)-2-(1-benzothiophen-2-yl)-1-(2H-isoindol-1-yl)purin-8-yl]-1,2-benzoxazole

C34H18N8OS2 — CID 141042257

About 3-[6-(1,2,3-benzothiadiazol-4-yl)-2-(1-benzothiophen-2-yl)-1-(2H-isoindol-1-yl)purin-8-yl]-1,2-benzoxazole

3-[6-(1,2,3-benzothiadiazol-4-yl)-2-(1-benzothiophen-2-yl)-1-(2H-isoindol-1-yl)purin-8-yl]-1,2-benzoxazole (PubChem CID 141042257) has the molecular formula C34H18N8OS2 and a molecular weight of 618.71 g/mol. Its IUPAC name is 3-[6-(1,2,3-benzothiadiazol-4-yl)-2-(1-benzothiophen-2-yl)-1-(2H-isoindol-1-yl)purin-8-yl]-1,2-benzoxazole.

Molecular Properties

• Compound Name: 3-[6-(1,2,3-benzothiadiazol-4-yl)-2-(1-benzothiophen-2-yl)-1-(2H-isoindol-1-yl)purin-8-yl]-1,2-benzoxazole
• PubChem CID: 141042257
• Molecular Formula: C34H18N8OS2
• Molecular Weight: 618.71 g/mol
• Exact Mass: 618.10
• IUPAC Name: 3-[6-(1,2,3-benzothiadiazol-4-yl)-2-(1-benzothiophen-2-yl)-1-(2H-isoindol-1-yl)purin-8-yl]-1,2-benzoxazole
• SMILES: c1ccc2sc(-c3nc4nc(-c5noc6ccccc56)nc-4c(-c4cccc5snnc45)n3-c3[nH]cc4ccccc34)cc2c1
• InChI: InChI=1S/C34H18N8OS2/c1-3-10-20-19(9-1)17-35-33(20)42-30(22-12-7-15-25-27(22)39-41-45-25)29-32(38-34(42)26-16-18-8-2-6-14-24(18)44-26)37-31(36-29)28-21-11-4-5-13-23(21)43-40-28/h1-17,35H
• InChIKey: IFZPBQHGPJWBJL-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 111.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.71
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,2,3-benzothiadiazol-4-yl)-2-(1-benzothiophen-2-yl)-1-(2H-isoindol-1-yl)purin-8-yl]-1,2-benzoxazole?

The IUPAC name of 3-[6-(1,2,3-benzothiadiazol-4-yl)-2-(1-benzothiophen-2-yl)-1-(2H-isoindol-1-yl)purin-8-yl]-1,2-benzoxazole (CID 141042257) is 3-[6-(1,2,3-benzothiadiazol-4-yl)-2-(1-benzothiophen-2-yl)-1-(2H-isoindol-1-yl)purin-8-yl]-1,2-benzoxazole.

What is the SMILES notation for 3-[6-(1,2,3-benzothiadiazol-4-yl)-2-(1-benzothiophen-2-yl)-1-(2H-isoindol-1-yl)purin-8-yl]-1,2-benzoxazole?

The canonical SMILES for 3-[6-(1,2,3-benzothiadiazol-4-yl)-2-(1-benzothiophen-2-yl)-1-(2H-isoindol-1-yl)purin-8-yl]-1,2-benzoxazole is c1ccc2sc(-c3nc4nc(-c5noc6ccccc56)nc-4c(-c4cccc5snnc45)n3-c3[nH]cc4ccccc34)cc2c1.

What is the InChIKey of 3-[6-(1,2,3-benzothiadiazol-4-yl)-2-(1-benzothiophen-2-yl)-1-(2H-isoindol-1-yl)purin-8-yl]-1,2-benzoxazole?

The InChIKey is IFZPBQHGPJWBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18N8OS2/c1-3-10-20-19(9-1)17-35-33(20)42-30(22-12-7-15-25-27(22)39-41-45-25)29-32(38-34(42)26-16-18-8-2-6-14-24(18)44-26)37-31(36-29)28-21-11-4-5-13-23(21)43-40-28/h1-17,35H.

What are the key properties of 3-[6-(1,2,3-benzothiadiazol-4-yl)-2-(1-benzothiophen-2-yl)-1-(2H-isoindol-1-yl)purin-8-yl]-1,2-benzoxazole?

3-[6-(1,2,3-benzothiadiazol-4-yl)-2-(1-benzothiophen-2-yl)-1-(2H-isoindol-1-yl)purin-8-yl]-1,2-benzoxazole has a molecular weight of 618.71 g/mol, XLogP of 8.61, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(1,2,3-benzothiadiazol-4-yl)-2-(1-benzothiophen-2-yl)-1-(2H-isoindol-1-yl)purin-8-yl]-1,2-benzoxazole is sourced from PubChem (CID 141042257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).