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

C44H36Cl2N4O6S — CID 4159877

About 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-(3-chloro-4-methylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-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-(3-chloro-4-methylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4159877) has the molecular formula C44H36Cl2N4O6S and a molecular weight of 819.77 g/mol. Its IUPAC name is 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-(3-chloro-4-methylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-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-(3-chloro-4-methylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4159877
• Molecular Formula: C44H36Cl2N4O6S
• Molecular Weight: 819.77 g/mol
• Exact Mass: 818.17
• IUPAC Name: 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-(3-chloro-4-methylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6cc(-c7sc8ccc(Cl)cc8c7C)nn6C)C(=O)C5(C)C4C4=COc5ccc(O)cc5C4)C3C2=O)cc1Cl
• InChI: InChI=1S/C44H36Cl2N4O6S/c1-20-5-7-25(16-32(20)46)49-40(52)28-10-9-27-30(37(28)42(49)54)17-31-41(53)50(36-18-33(47-48(36)4)39-21(2)29-15-24(45)6-12-35(29)57-39)43(55)44(31,3)38(27)23-13-22-14-26(51)8-11-34(22)56-19-23/h5-9,11-12,14-16,18-19,28,30-31,37-38,51H,10,13,17H2,1-4H3
• InChIKey: VIGUOFGIHCKYBU-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 122.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.77
LogP ≤ 5	8.72
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-(3-chloro-4-methylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-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-(3-chloro-4-methylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4159877) is 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-(3-chloro-4-methylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-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-(3-chloro-4-methylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-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-(3-chloro-4-methylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6cc(-c7sc8ccc(Cl)cc8c7C)nn6C)C(=O)C5(C)C4C4=COc5ccc(O)cc5C4)C3C2=O)cc1Cl.

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

The InChIKey is VIGUOFGIHCKYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36Cl2N4O6S/c1-20-5-7-25(16-32(20)46)49-40(52)28-10-9-27-30(37(28)42(49)54)17-31-41(53)50(36-18-33(47-48(36)4)39-21(2)29-15-24(45)6-12-35(29)57-39)43(55)44(31,3)38(27)23-13-22-14-26(51)8-11-34(22)56-19-23/h5-9,11-12,14-16,18-19,28,30-31,37-38,51H,10,13,17H2,1-4H3.

What are the key properties of 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-(3-chloro-4-methylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-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-(3-chloro-4-methylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-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 819.77 g/mol, XLogP of 8.72, 4 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-(3-chloro-4-methylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-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 4159877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).