2-[2-(1-benzothiophen-2-yl)-7-(1H-imidazol-2-yl)-3-naphthalen-1-yl-6-pyrazin-2-yl-4-(1,3-thiazol-2-yl)-1-benzofuran-5-yl]-1,3-oxazole

C39H22N6O2S2 — CID 140973248

About 2-[2-(1-benzothiophen-2-yl)-7-(1H-imidazol-2-yl)-3-naphthalen-1-yl-6-pyrazin-2-yl-4-(1,3-thiazol-2-yl)-1-benzofuran-5-yl]-1,3-oxazole

2-[2-(1-benzothiophen-2-yl)-7-(1H-imidazol-2-yl)-3-naphthalen-1-yl-6-pyrazin-2-yl-4-(1,3-thiazol-2-yl)-1-benzofuran-5-yl]-1,3-oxazole (PubChem CID 140973248) has the molecular formula C39H22N6O2S2 and a molecular weight of 670.78 g/mol. Its IUPAC name is 2-[2-(1-benzothiophen-2-yl)-7-(1H-imidazol-2-yl)-3-naphthalen-1-yl-6-pyrazin-2-yl-4-(1,3-thiazol-2-yl)-1-benzofuran-5-yl]-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[2-(1-benzothiophen-2-yl)-7-(1H-imidazol-2-yl)-3-naphthalen-1-yl-6-pyrazin-2-yl-4-(1,3-thiazol-2-yl)-1-benzofuran-5-yl]-1,3-oxazole
• PubChem CID: 140973248
• Molecular Formula: C39H22N6O2S2
• Molecular Weight: 670.78 g/mol
• Exact Mass: 670.12
• IUPAC Name: 2-[2-(1-benzothiophen-2-yl)-7-(1H-imidazol-2-yl)-3-naphthalen-1-yl-6-pyrazin-2-yl-4-(1,3-thiazol-2-yl)-1-benzofuran-5-yl]-1,3-oxazole
• SMILES: c1ccc2sc(-c3oc4c(-c5ncc[nH]5)c(-c5cnccn5)c(-c5ncco5)c(-c5nccs5)c4c3-c3cccc4ccccc34)cc2c1
• InChI: InChI=1S/C39H22N6O2S2/c1-3-9-24-22(6-1)8-5-10-25(24)29-31-33(39-45-17-19-48-39)32(38-44-16-18-46-38)30(26-21-40-12-13-41-26)34(37-42-14-15-43-37)36(31)47-35(29)28-20-23-7-2-4-11-27(23)49-28/h1-21H,(H,42,43)
• InChIKey: UATCGABBMOETFO-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 106.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.78
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzothiophen-2-yl)-7-(1H-imidazol-2-yl)-3-naphthalen-1-yl-6-pyrazin-2-yl-4-(1,3-thiazol-2-yl)-1-benzofuran-5-yl]-1,3-oxazole?

The IUPAC name of 2-[2-(1-benzothiophen-2-yl)-7-(1H-imidazol-2-yl)-3-naphthalen-1-yl-6-pyrazin-2-yl-4-(1,3-thiazol-2-yl)-1-benzofuran-5-yl]-1,3-oxazole (CID 140973248) is 2-[2-(1-benzothiophen-2-yl)-7-(1H-imidazol-2-yl)-3-naphthalen-1-yl-6-pyrazin-2-yl-4-(1,3-thiazol-2-yl)-1-benzofuran-5-yl]-1,3-oxazole.

What is the SMILES notation for 2-[2-(1-benzothiophen-2-yl)-7-(1H-imidazol-2-yl)-3-naphthalen-1-yl-6-pyrazin-2-yl-4-(1,3-thiazol-2-yl)-1-benzofuran-5-yl]-1,3-oxazole?

The canonical SMILES for 2-[2-(1-benzothiophen-2-yl)-7-(1H-imidazol-2-yl)-3-naphthalen-1-yl-6-pyrazin-2-yl-4-(1,3-thiazol-2-yl)-1-benzofuran-5-yl]-1,3-oxazole is c1ccc2sc(-c3oc4c(-c5ncc[nH]5)c(-c5cnccn5)c(-c5ncco5)c(-c5nccs5)c4c3-c3cccc4ccccc34)cc2c1.

What is the InChIKey of 2-[2-(1-benzothiophen-2-yl)-7-(1H-imidazol-2-yl)-3-naphthalen-1-yl-6-pyrazin-2-yl-4-(1,3-thiazol-2-yl)-1-benzofuran-5-yl]-1,3-oxazole?

The InChIKey is UATCGABBMOETFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N6O2S2/c1-3-9-24-22(6-1)8-5-10-25(24)29-31-33(39-45-17-19-48-39)32(38-44-16-18-46-38)30(26-21-40-12-13-41-26)34(37-42-14-15-43-37)36(31)47-35(29)28-20-23-7-2-4-11-27(23)49-28/h1-21H,(H,42,43).

What are the key properties of 2-[2-(1-benzothiophen-2-yl)-7-(1H-imidazol-2-yl)-3-naphthalen-1-yl-6-pyrazin-2-yl-4-(1,3-thiazol-2-yl)-1-benzofuran-5-yl]-1,3-oxazole?

2-[2-(1-benzothiophen-2-yl)-7-(1H-imidazol-2-yl)-3-naphthalen-1-yl-6-pyrazin-2-yl-4-(1,3-thiazol-2-yl)-1-benzofuran-5-yl]-1,3-oxazole has a molecular weight of 670.78 g/mol, XLogP of 10.76, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-benzothiophen-2-yl)-7-(1H-imidazol-2-yl)-3-naphthalen-1-yl-6-pyrazin-2-yl-4-(1,3-thiazol-2-yl)-1-benzofuran-5-yl]-1,3-oxazole is sourced from PubChem (CID 140973248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).