2-[6-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-1-(1H-indazol-3-yl)-7H-purin-2-yl]-1,3-benzoxazole

C41H24N10OS2 — CID 141050969

About 2-[6-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-1-(1H-indazol-3-yl)-7H-purin-2-yl]-1,3-benzoxazole

2-[6-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-1-(1H-indazol-3-yl)-7H-purin-2-yl]-1,3-benzoxazole (PubChem CID 141050969) has the molecular formula C41H24N10OS2 and a molecular weight of 736.85 g/mol. Its IUPAC name is 2-[6-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-1-(1H-indazol-3-yl)-7H-purin-2-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[6-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-1-(1H-indazol-3-yl)-7H-purin-2-yl]-1,3-benzoxazole
• PubChem CID: 141050969
• Molecular Formula: C41H24N10OS2
• Molecular Weight: 736.85 g/mol
• Exact Mass: 736.16
• IUPAC Name: 2-[6-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-1-(1H-indazol-3-yl)-7H-purin-2-yl]-1,3-benzoxazole
• SMILES: c1ccc2sc(C3(c4nc5ccccc5o4)N=c4nc(-c5nc6ccccc6s5)[nH]c4=C(c4nc5ccccc5[nH]4)N3c3n[nH]c4ccccc34)cc2c1
• InChI: InChI=1S/C41H24N10OS2/c1-9-19-30-22(11-1)21-32(53-30)41(40-45-27-16-6-8-18-29(27)52-40)48-35-33(46-37(47-35)39-44-28-17-7-10-20-31(28)54-39)34(36-42-25-14-4-5-15-26(25)43-36)51(41)38-23-12-2-3-13-24(23)49-50-38/h1-21H,(H,42,43)(H,49,50)(H,46,47,48)
• InChIKey: PXCZREWSXFFOGL-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 140.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.85
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-1-(1H-indazol-3-yl)-7H-purin-2-yl]-1,3-benzoxazole?

The IUPAC name of 2-[6-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-1-(1H-indazol-3-yl)-7H-purin-2-yl]-1,3-benzoxazole (CID 141050969) is 2-[6-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-1-(1H-indazol-3-yl)-7H-purin-2-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[6-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-1-(1H-indazol-3-yl)-7H-purin-2-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[6-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-1-(1H-indazol-3-yl)-7H-purin-2-yl]-1,3-benzoxazole is c1ccc2sc(C3(c4nc5ccccc5o4)N=c4nc(-c5nc6ccccc6s5)[nH]c4=C(c4nc5ccccc5[nH]4)N3c3n[nH]c4ccccc34)cc2c1.

What is the InChIKey of 2-[6-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-1-(1H-indazol-3-yl)-7H-purin-2-yl]-1,3-benzoxazole?

The InChIKey is PXCZREWSXFFOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N10OS2/c1-9-19-30-22(11-1)21-32(53-30)41(40-45-27-16-6-8-18-29(27)52-40)48-35-33(46-37(47-35)39-44-28-17-7-10-20-31(28)54-39)34(36-42-25-14-4-5-15-26(25)43-36)51(41)38-23-12-2-3-13-24(23)49-50-38/h1-21H,(H,42,43)(H,49,50)(H,46,47,48).

What are the key properties of 2-[6-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-1-(1H-indazol-3-yl)-7H-purin-2-yl]-1,3-benzoxazole?

2-[6-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-1-(1H-indazol-3-yl)-7H-purin-2-yl]-1,3-benzoxazole has a molecular weight of 736.85 g/mol, XLogP of 7.99, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-1-(1H-indazol-3-yl)-7H-purin-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 141050969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).