[3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid

C43H36BClN4O8S — CID 3686669

About [3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid

[3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid (PubChem CID 3686669) has the molecular formula C43H36BClN4O8S and a molecular weight of 815.11 g/mol. Its IUPAC name is [3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
• PubChem CID: 3686669
• Molecular Formula: C43H36BClN4O8S
• Molecular Weight: 815.11 g/mol
• Exact Mass: 814.20
• IUPAC Name: [3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
• SMILES: Cc1c(-c2cc(N3C(=O)C4CC5C(=CCC6C(=O)N(c7cccc(B(O)O)c7)C(=O)C65)C(C5=COc6ccc(O)cc6C5)C4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12
• InChI: InChI=1S/C43H36BClN4O8S/c1-20-29-16-24(45)7-12-34(29)58-38(20)32-18-35(47(3)46-32)49-40(52)31-17-30-27(37(43(31,2)42(49)54)22-13-21-14-26(50)8-11-33(21)57-19-22)9-10-28-36(30)41(53)48(39(28)51)25-6-4-5-23(15-25)44(55)56/h4-9,11-12,14-16,18-19,28,30-31,36-37,50,55-56H,10,13,17H2,1-3H3
• InChIKey: FNFGHOKAGNQJOR-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 162.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.11
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

The IUPAC name of [3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid (CID 3686669) is [3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid.

What is the SMILES notation for [3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

The canonical SMILES for [3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid is Cc1c(-c2cc(N3C(=O)C4CC5C(=CCC6C(=O)N(c7cccc(B(O)O)c7)C(=O)C65)C(C5=COc6ccc(O)cc6C5)C4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12.

What is the InChIKey of [3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

The InChIKey is FNFGHOKAGNQJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36BClN4O8S/c1-20-29-16-24(45)7-12-34(29)58-38(20)32-18-35(47(3)46-32)49-40(52)31-17-30-27(37(43(31,2)42(49)54)22-13-21-14-26(50)8-11-33(21)57-19-22)9-10-28-36(30)41(53)48(39(28)51)25-6-4-5-23(15-25)44(55)56/h4-9,11-12,14-16,18-19,28,30-31,36-37,50,55-56H,10,13,17H2,1-3H3.

What are the key properties of [3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid?

[3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid has a molecular weight of 815.11 g/mol, XLogP of 5.44, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 3686669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).