[3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-hydroxy-4-methoxyphenyl)-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

C41H36BClN4O8S — CID 3268089

About [3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-hydroxy-4-methoxyphenyl)-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-(3-hydroxy-4-methoxyphenyl)-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 3268089) has the molecular formula C41H36BClN4O8S and a molecular weight of 791.09 g/mol. Its IUPAC name is [3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-hydroxy-4-methoxyphenyl)-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-(3-hydroxy-4-methoxyphenyl)-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: 3268089
• Molecular Formula: C41H36BClN4O8S
• Molecular Weight: 791.09 g/mol
• Exact Mass: 790.20
• IUPAC Name: [3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-hydroxy-4-methoxyphenyl)-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: COc1ccc(C2C3=CCC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C4C3CC3C(=O)N(c4cc(-c5sc6ccc(Cl)cc6c5C)nn4C)C(=O)C32C)cc1O
• InChI: InChI=1S/C41H36BClN4O8S/c1-19-26-16-22(43)9-13-32(26)56-36(19)29-18-33(45(3)44-29)47-38(50)28-17-27-24(35(41(28,2)40(47)52)20-8-12-31(55-4)30(48)14-20)10-11-25-34(27)39(51)46(37(25)49)23-7-5-6-21(15-23)42(53)54/h5-10,12-16,18,25,27-28,34-35,48,53-54H,11,17H2,1-4H3
• InChIKey: CSMPQSYRGPLDNZ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 162.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.09
LogP ≤ 5	5.09
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-(3-hydroxy-4-methoxyphenyl)-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-(3-hydroxy-4-methoxyphenyl)-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 3268089) is [3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-hydroxy-4-methoxyphenyl)-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-(3-hydroxy-4-methoxyphenyl)-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-(3-hydroxy-4-methoxyphenyl)-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 COc1ccc(C2C3=CCC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C4C3CC3C(=O)N(c4cc(-c5sc6ccc(Cl)cc6c5C)nn4C)C(=O)C32C)cc1O.

What is the InChIKey of [3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-hydroxy-4-methoxyphenyl)-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 CSMPQSYRGPLDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36BClN4O8S/c1-19-26-16-22(43)9-13-32(26)56-36(19)29-18-33(45(3)44-29)47-38(50)28-17-27-24(35(41(28,2)40(47)52)20-8-12-31(55-4)30(48)14-20)10-11-25-34(27)39(51)46(37(25)49)23-7-5-6-21(15-23)42(53)54/h5-10,12-16,18,25,27-28,34-35,48,53-54H,11,17H2,1-4H3.

What are the key properties of [3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-hydroxy-4-methoxyphenyl)-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-(3-hydroxy-4-methoxyphenyl)-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 791.09 g/mol, XLogP of 5.09, 6 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-(3-hydroxy-4-methoxyphenyl)-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 3268089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).