8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C41H32Br2Cl2N4O6S — CID 4073691

About 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4073691) has the molecular formula C41H32Br2Cl2N4O6S and a molecular weight of 939.51 g/mol. Its IUPAC name is 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4073691
• Molecular Formula: C41H32Br2Cl2N4O6S
• Molecular Weight: 939.51 g/mol
• Exact Mass: 935.98
• IUPAC Name: 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C2C3=CCC4C(=O)N(c5ccc(Cl)cc5)C(=O)C4C3CC3C(=O)N(c4cc(-c5sc6ccc(Cl)cc6c5C)nn4C)C(=O)C32C)c(Br)c(Br)c1O
• InChI: InChI=1S/C41H32Br2Cl2N4O6S/c1-17-23-13-19(45)7-12-29(23)56-36(17)27-16-30(47(3)46-27)49-38(52)26-14-24-21(10-11-22-31(24)39(53)48(37(22)51)20-8-5-18(44)6-9-20)32(41(26,2)40(49)54)25-15-28(55-4)35(50)34(43)33(25)42/h5-10,12-13,15-16,22,24,26,31-32,50H,11,14H2,1-4H3
• InChIKey: KKVLZLZYBVMAQT-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 122.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.51
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4073691) is 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C2C3=CCC4C(=O)N(c5ccc(Cl)cc5)C(=O)C4C3CC3C(=O)N(c4cc(-c5sc6ccc(Cl)cc6c5C)nn4C)C(=O)C32C)c(Br)c(Br)c1O.

What is the InChIKey of 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is KKVLZLZYBVMAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32Br2Cl2N4O6S/c1-17-23-13-19(45)7-12-29(23)56-36(17)27-16-30(47(3)46-27)49-38(52)26-14-24-21(10-11-22-31(24)39(53)48(37(22)51)20-8-5-18(44)6-9-20)32(41(26,2)40(49)54)25-15-28(55-4)35(50)34(43)33(25)42/h5-10,12-13,15-16,22,24,26,31-32,50H,11,14H2,1-4H3.

What are the key properties of 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 939.51 g/mol, XLogP of 9.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-(4-chlorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4073691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).