4-[2-(1-benzothiophen-2-yl)-4-(furan-2-yl)-6-(1H-indol-2-yl)-7-(1H-pyrazol-3-yl)-3-thiophen-2-yl-1-benzofuran-5-yl]-1H-benzotriazole

C41H24N6O2S2 — CID 141105119

About 4-[2-(1-benzothiophen-2-yl)-4-(furan-2-yl)-6-(1H-indol-2-yl)-7-(1H-pyrazol-3-yl)-3-thiophen-2-yl-1-benzofuran-5-yl]-1H-benzotriazole

4-[2-(1-benzothiophen-2-yl)-4-(furan-2-yl)-6-(1H-indol-2-yl)-7-(1H-pyrazol-3-yl)-3-thiophen-2-yl-1-benzofuran-5-yl]-1H-benzotriazole (PubChem CID 141105119) has the molecular formula C41H24N6O2S2 and a molecular weight of 696.82 g/mol. Its IUPAC name is 4-[2-(1-benzothiophen-2-yl)-4-(furan-2-yl)-6-(1H-indol-2-yl)-7-(1H-pyrazol-3-yl)-3-thiophen-2-yl-1-benzofuran-5-yl]-1H-benzotriazole.

Molecular Properties

• Compound Name: 4-[2-(1-benzothiophen-2-yl)-4-(furan-2-yl)-6-(1H-indol-2-yl)-7-(1H-pyrazol-3-yl)-3-thiophen-2-yl-1-benzofuran-5-yl]-1H-benzotriazole
• PubChem CID: 141105119
• Molecular Formula: C41H24N6O2S2
• Molecular Weight: 696.82 g/mol
• Exact Mass: 696.14
• IUPAC Name: 4-[2-(1-benzothiophen-2-yl)-4-(furan-2-yl)-6-(1H-indol-2-yl)-7-(1H-pyrazol-3-yl)-3-thiophen-2-yl-1-benzofuran-5-yl]-1H-benzotriazole
• SMILES: c1coc(-c2c(-c3cccc4[nH]nnc34)c(-c3cc4ccccc4[nH]3)c(-c3cc[nH]n3)c3oc(-c4cc5ccccc5s4)c(-c4cccs4)c23)c1
• InChI: InChI=1S/C41H24N6O2S2/c1-3-11-25-22(8-1)20-28(43-25)34-33(24-10-5-12-27-39(24)46-47-45-27)36(29-13-6-18-48-29)38-37(31-15-7-19-50-31)40(32-21-23-9-2-4-14-30(23)51-32)49-41(38)35(34)26-16-17-42-44-26/h1-21,43H,(H,42,44)(H,45,46,47)
• InChIKey: HVFHDPKNTARWRO-UHFFFAOYSA-N
• XLogP: 11.78
• TPSA: 112.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.82
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzothiophen-2-yl)-4-(furan-2-yl)-6-(1H-indol-2-yl)-7-(1H-pyrazol-3-yl)-3-thiophen-2-yl-1-benzofuran-5-yl]-1H-benzotriazole?

The IUPAC name of 4-[2-(1-benzothiophen-2-yl)-4-(furan-2-yl)-6-(1H-indol-2-yl)-7-(1H-pyrazol-3-yl)-3-thiophen-2-yl-1-benzofuran-5-yl]-1H-benzotriazole (CID 141105119) is 4-[2-(1-benzothiophen-2-yl)-4-(furan-2-yl)-6-(1H-indol-2-yl)-7-(1H-pyrazol-3-yl)-3-thiophen-2-yl-1-benzofuran-5-yl]-1H-benzotriazole.

What is the SMILES notation for 4-[2-(1-benzothiophen-2-yl)-4-(furan-2-yl)-6-(1H-indol-2-yl)-7-(1H-pyrazol-3-yl)-3-thiophen-2-yl-1-benzofuran-5-yl]-1H-benzotriazole?

The canonical SMILES for 4-[2-(1-benzothiophen-2-yl)-4-(furan-2-yl)-6-(1H-indol-2-yl)-7-(1H-pyrazol-3-yl)-3-thiophen-2-yl-1-benzofuran-5-yl]-1H-benzotriazole is c1coc(-c2c(-c3cccc4[nH]nnc34)c(-c3cc4ccccc4[nH]3)c(-c3cc[nH]n3)c3oc(-c4cc5ccccc5s4)c(-c4cccs4)c23)c1.

What is the InChIKey of 4-[2-(1-benzothiophen-2-yl)-4-(furan-2-yl)-6-(1H-indol-2-yl)-7-(1H-pyrazol-3-yl)-3-thiophen-2-yl-1-benzofuran-5-yl]-1H-benzotriazole?

The InChIKey is HVFHDPKNTARWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N6O2S2/c1-3-11-25-22(8-1)20-28(43-25)34-33(24-10-5-12-27-39(24)46-47-45-27)36(29-13-6-18-48-29)38-37(31-15-7-19-50-31)40(32-21-23-9-2-4-14-30(23)51-32)49-41(38)35(34)26-16-17-42-44-26/h1-21,43H,(H,42,44)(H,45,46,47).

What are the key properties of 4-[2-(1-benzothiophen-2-yl)-4-(furan-2-yl)-6-(1H-indol-2-yl)-7-(1H-pyrazol-3-yl)-3-thiophen-2-yl-1-benzofuran-5-yl]-1H-benzotriazole?

4-[2-(1-benzothiophen-2-yl)-4-(furan-2-yl)-6-(1H-indol-2-yl)-7-(1H-pyrazol-3-yl)-3-thiophen-2-yl-1-benzofuran-5-yl]-1H-benzotriazole has a molecular weight of 696.82 g/mol, XLogP of 11.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1-benzothiophen-2-yl)-4-(furan-2-yl)-6-(1H-indol-2-yl)-7-(1H-pyrazol-3-yl)-3-thiophen-2-yl-1-benzofuran-5-yl]-1H-benzotriazole is sourced from PubChem (CID 141105119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).