3-[3-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-ylphenyl]-1,2-thiazole

C50H30N6OS — CID 141024628

About 3-[3-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-ylphenyl]-1,2-thiazole

3-[3-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-ylphenyl]-1,2-thiazole (PubChem CID 141024628) has the molecular formula C50H30N6OS and a molecular weight of 762.90 g/mol. Its IUPAC name is 3-[3-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-ylphenyl]-1,2-thiazole.

Molecular Properties

• Compound Name: 3-[3-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-ylphenyl]-1,2-thiazole
• PubChem CID: 141024628
• Molecular Formula: C50H30N6OS
• Molecular Weight: 762.90 g/mol
• Exact Mass: 762.22
• IUPAC Name: 3-[3-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-ylphenyl]-1,2-thiazole
• SMILES: c1ccc2nc(-c3c(-c4ccsn4)c(-c4cc5ccccc5o4)c(-c4nc5ccccc5[nH]4)c(-c4cc5ccccc5[nH]4)c3-c3nccc4ccccc34)ccc2c1
• InChI: InChI=1S/C50H30N6OS/c1-5-15-33-29(11-1)23-25-51-49(33)47-43(38-22-21-30-12-2-6-16-34(30)52-38)44(39-24-26-58-56-39)46(42-28-32-14-4-10-20-41(32)57-42)48(50-54-36-18-8-9-19-37(36)55-50)45(47)40-27-31-13-3-7-17-35(31)53-40/h1-28,53H,(H,54,55)
• InChIKey: FFIMSOLQBWLMEW-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 96.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.90
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-ylphenyl]-1,2-thiazole?

The IUPAC name of 3-[3-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-ylphenyl]-1,2-thiazole (CID 141024628) is 3-[3-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-ylphenyl]-1,2-thiazole.

What is the SMILES notation for 3-[3-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-ylphenyl]-1,2-thiazole?

The canonical SMILES for 3-[3-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-ylphenyl]-1,2-thiazole is c1ccc2nc(-c3c(-c4ccsn4)c(-c4cc5ccccc5o4)c(-c4nc5ccccc5[nH]4)c(-c4cc5ccccc5[nH]4)c3-c3nccc4ccccc34)ccc2c1.

What is the InChIKey of 3-[3-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-ylphenyl]-1,2-thiazole?

The InChIKey is FFIMSOLQBWLMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N6OS/c1-5-15-33-29(11-1)23-25-51-49(33)47-43(38-22-21-30-12-2-6-16-34(30)52-38)44(39-24-26-58-56-39)46(42-28-32-14-4-10-20-41(32)57-42)48(50-54-36-18-8-9-19-37(36)55-50)45(47)40-27-31-13-3-7-17-35(31)53-40/h1-28,53H,(H,54,55).

What are the key properties of 3-[3-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-ylphenyl]-1,2-thiazole?

3-[3-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-ylphenyl]-1,2-thiazole has a molecular weight of 762.90 g/mol, XLogP of 13.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(1H-benzimidazol-2-yl)-2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-5-isoquinolin-1-yl-6-quinolin-2-ylphenyl]-1,2-thiazole is sourced from PubChem (CID 141024628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).