2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-3-quinolin-2-yl-6-quinoxalin-2-ylphenyl]-1,3-benzoxazole

C53H29N5O3S — CID 141168105

About 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-3-quinolin-2-yl-6-quinoxalin-2-ylphenyl]-1,3-benzoxazole

2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-3-quinolin-2-yl-6-quinoxalin-2-ylphenyl]-1,3-benzoxazole (PubChem CID 141168105) has the molecular formula C53H29N5O3S and a molecular weight of 815.91 g/mol. Its IUPAC name is 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-3-quinolin-2-yl-6-quinoxalin-2-ylphenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-3-quinolin-2-yl-6-quinoxalin-2-ylphenyl]-1,3-benzoxazole
• PubChem CID: 141168105
• Molecular Formula: C53H29N5O3S
• Molecular Weight: 815.91 g/mol
• Exact Mass: 815.20
• IUPAC Name: 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-3-quinolin-2-yl-6-quinoxalin-2-ylphenyl]-1,3-benzoxazole
• SMILES: c1ccc2nc(-c3c(-c4cc5ccccc5s4)c(-c4cc5ccccc5o4)c(-c4cnc5ccccc5n4)c(-c4nc5ccccc5o4)c3-c3noc4ccccc34)ccc2c1
• InChI: InChI=1S/C53H29N5O3S/c1-5-17-34-30(13-1)25-26-38(55-34)46-49(45-28-32-15-3-12-24-44(32)62-45)48(43-27-31-14-2-9-21-40(31)59-43)47(39-29-54-35-18-6-7-19-36(35)56-39)51(53-57-37-20-8-11-23-42(37)60-53)50(46)52-33-16-4-10-22-41(33)61-58-52/h1-29H
• InChIKey: IONQUTCCBLDYAL-UHFFFAOYSA-N
• XLogP: 14.42
• TPSA: 103.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.91
LogP ≤ 5	14.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-3-quinolin-2-yl-6-quinoxalin-2-ylphenyl]-1,3-benzoxazole?

The IUPAC name of 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-3-quinolin-2-yl-6-quinoxalin-2-ylphenyl]-1,3-benzoxazole (CID 141168105) is 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-3-quinolin-2-yl-6-quinoxalin-2-ylphenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-3-quinolin-2-yl-6-quinoxalin-2-ylphenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-3-quinolin-2-yl-6-quinoxalin-2-ylphenyl]-1,3-benzoxazole is c1ccc2nc(-c3c(-c4cc5ccccc5s4)c(-c4cc5ccccc5o4)c(-c4cnc5ccccc5n4)c(-c4nc5ccccc5o4)c3-c3noc4ccccc34)ccc2c1.

What is the InChIKey of 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-3-quinolin-2-yl-6-quinoxalin-2-ylphenyl]-1,3-benzoxazole?

The InChIKey is IONQUTCCBLDYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H29N5O3S/c1-5-17-34-30(13-1)25-26-38(55-34)46-49(45-28-32-15-3-12-24-44(32)62-45)48(43-27-31-14-2-9-21-40(31)59-43)47(39-29-54-35-18-6-7-19-36(35)56-39)51(53-57-37-20-8-11-23-42(37)60-53)50(46)52-33-16-4-10-22-41(33)61-58-52/h1-29H.

What are the key properties of 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-3-quinolin-2-yl-6-quinoxalin-2-ylphenyl]-1,3-benzoxazole?

2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-3-quinolin-2-yl-6-quinoxalin-2-ylphenyl]-1,3-benzoxazole has a molecular weight of 815.91 g/mol, XLogP of 14.42, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1,2-benzoxazol-3-yl)-3-quinolin-2-yl-6-quinoxalin-2-ylphenyl]-1,3-benzoxazole is sourced from PubChem (CID 141168105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).