2-[2-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-3-quinolin-2-yl-4-quinoxalin-2-ylphenyl]-1,3-thiazole

C40H24N8S2 — CID 141056959

About 2-[2-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-3-quinolin-2-yl-4-quinoxalin-2-ylphenyl]-1,3-thiazole

2-[2-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-3-quinolin-2-yl-4-quinoxalin-2-ylphenyl]-1,3-thiazole (PubChem CID 141056959) has the molecular formula C40H24N8S2 and a molecular weight of 680.82 g/mol. Its IUPAC name is 2-[2-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-3-quinolin-2-yl-4-quinoxalin-2-ylphenyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[2-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-3-quinolin-2-yl-4-quinoxalin-2-ylphenyl]-1,3-thiazole
• PubChem CID: 141056959
• Molecular Formula: C40H24N8S2
• Molecular Weight: 680.82 g/mol
• Exact Mass: 680.16
• IUPAC Name: 2-[2-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-3-quinolin-2-yl-4-quinoxalin-2-ylphenyl]-1,3-thiazole
• SMILES: c1ccc2nc(-c3c(-c4cnc5ccccc5n4)c(-c4cc[nH]n4)c(-c4ncc[nH]4)c(-c4nccs4)c3-c3cc4ccccc4s3)ccc2c1
• InChI: InChI=1S/C40H24N8S2/c1-3-9-25-23(7-1)13-14-28(46-25)33-35(30-22-44-26-10-4-5-11-27(26)47-30)34(29-15-16-45-48-29)37(39-41-17-18-42-39)38(40-43-19-20-49-40)36(33)32-21-24-8-2-6-12-31(24)50-32/h1-22H,(H,41,42)(H,45,48)
• InChIKey: SOSPZTZLDGRCKQ-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.82
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-3-quinolin-2-yl-4-quinoxalin-2-ylphenyl]-1,3-thiazole?

The IUPAC name of 2-[2-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-3-quinolin-2-yl-4-quinoxalin-2-ylphenyl]-1,3-thiazole (CID 141056959) is 2-[2-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-3-quinolin-2-yl-4-quinoxalin-2-ylphenyl]-1,3-thiazole.

What is the SMILES notation for 2-[2-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-3-quinolin-2-yl-4-quinoxalin-2-ylphenyl]-1,3-thiazole?

The canonical SMILES for 2-[2-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-3-quinolin-2-yl-4-quinoxalin-2-ylphenyl]-1,3-thiazole is c1ccc2nc(-c3c(-c4cnc5ccccc5n4)c(-c4cc[nH]n4)c(-c4ncc[nH]4)c(-c4nccs4)c3-c3cc4ccccc4s3)ccc2c1.

What is the InChIKey of 2-[2-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-3-quinolin-2-yl-4-quinoxalin-2-ylphenyl]-1,3-thiazole?

The InChIKey is SOSPZTZLDGRCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N8S2/c1-3-9-25-23(7-1)13-14-28(46-25)33-35(30-22-44-26-10-4-5-11-27(26)47-30)34(29-15-16-45-48-29)37(39-41-17-18-42-39)38(40-43-19-20-49-40)36(33)32-21-24-8-2-6-12-31(24)50-32/h1-22H,(H,41,42)(H,45,48).

What are the key properties of 2-[2-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-3-quinolin-2-yl-4-quinoxalin-2-ylphenyl]-1,3-thiazole?

2-[2-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-3-quinolin-2-yl-4-quinoxalin-2-ylphenyl]-1,3-thiazole has a molecular weight of 680.82 g/mol, XLogP of 10.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-benzothiophen-2-yl)-6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-3-quinolin-2-yl-4-quinoxalin-2-ylphenyl]-1,3-thiazole is sourced from PubChem (CID 141056959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).