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

C33H20N6OS2 — CID 141107879

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

4-[3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-2-thiophen-2-yl-1-benzothiophen-4-yl]-1H-benzotriazole (PubChem CID 141107879) has the molecular formula C33H20N6OS2 and a molecular weight of 580.70 g/mol. Its IUPAC name is 4-[3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-2-thiophen-2-yl-1-benzothiophen-4-yl]-1H-benzotriazole.

Molecular Properties

• Compound Name: 4-[3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-2-thiophen-2-yl-1-benzothiophen-4-yl]-1H-benzotriazole
• PubChem CID: 141107879
• Molecular Formula: C33H20N6OS2
• Molecular Weight: 580.70 g/mol
• Exact Mass: 580.11
• IUPAC Name: 4-[3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-2-thiophen-2-yl-1-benzothiophen-4-yl]-1H-benzotriazole
• SMILES: c1coc(-c2c(-c3cccs3)sc3cc(-c4cc[nH]n4)c(-c4cc5ccccc5[nH]4)c(-c4cccc5[nH]nnc45)c23)c1
• InChI: InChI=1S/C33H20N6OS2/c1-2-8-21-18(6-1)16-24(35-21)28-20(22-12-13-34-36-22)17-27-31(29(28)19-7-3-9-23-32(19)38-39-37-23)30(25-10-4-14-40-25)33(42-27)26-11-5-15-41-26/h1-17,35H,(H,34,36)(H,37,38,39)
• InChIKey: UHAICQDQCUGUQU-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 99.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.70
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-2-thiophen-2-yl-1-benzothiophen-4-yl]-1H-benzotriazole (CID 141107879) is 4-[3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-2-thiophen-2-yl-1-benzothiophen-4-yl]-1H-benzotriazole.

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

The canonical SMILES for 4-[3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-2-thiophen-2-yl-1-benzothiophen-4-yl]-1H-benzotriazole is c1coc(-c2c(-c3cccs3)sc3cc(-c4cc[nH]n4)c(-c4cc5ccccc5[nH]4)c(-c4cccc5[nH]nnc45)c23)c1.

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

The InChIKey is UHAICQDQCUGUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N6OS2/c1-2-8-21-18(6-1)16-24(35-21)28-20(22-12-13-34-36-22)17-27-31(29(28)19-7-3-9-23-32(19)38-39-37-23)30(25-10-4-14-40-25)33(42-27)26-11-5-15-41-26/h1-17,35H,(H,34,36)(H,37,38,39).

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

4-[3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-2-thiophen-2-yl-1-benzothiophen-4-yl]-1H-benzotriazole has a molecular weight of 580.70 g/mol, XLogP of 9.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(furan-2-yl)-5-(1H-indol-2-yl)-6-(1H-pyrazol-3-yl)-2-thiophen-2-yl-1-benzothiophen-4-yl]-1H-benzotriazole is sourced from PubChem (CID 141107879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).