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

C49H40ClN5O6S — CID 3542870

About 2-(4-anilinophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-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

2-(4-anilinophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-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 3542870) has the molecular formula C49H40ClN5O6S and a molecular weight of 862.41 g/mol. Its IUPAC name is 2-(4-anilinophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-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: 2-(4-anilinophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-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: 3542870
• Molecular Formula: C49H40ClN5O6S
• Molecular Weight: 862.41 g/mol
• Exact Mass: 861.24
• IUPAC Name: 2-(4-anilinophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-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: Cc1c(-c2cc(N3C(=O)C4CC5C(=CCC6C(=O)N(c7ccc(Nc8ccccc8)cc7)C(=O)C65)C(C5=COc6ccc(O)cc6C5)C4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12
• InChI: InChI=1S/C49H40ClN5O6S/c1-25-35-21-28(50)9-18-40(35)62-44(25)38-23-41(53(3)52-38)55-46(58)37-22-36-33(43(49(37,2)48(55)60)27-19-26-20-32(56)14-17-39(26)61-24-27)15-16-34-42(36)47(59)54(45(34)57)31-12-10-30(11-13-31)51-29-7-5-4-6-8-29/h4-15,17-18,20-21,23-24,34,36-37,42-43,51,56H,16,19,22H2,1-3H3
• InChIKey: OGUDEGICDYEVAI-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 134.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.41
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 2-(4-anilinophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-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 2-(4-anilinophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-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 3542870) is 2-(4-anilinophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-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 2-(4-anilinophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-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 2-(4-anilinophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-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 Cc1c(-c2cc(N3C(=O)C4CC5C(=CCC6C(=O)N(c7ccc(Nc8ccccc8)cc7)C(=O)C65)C(C5=COc6ccc(O)cc6C5)C4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12.

What is the InChIKey of 2-(4-anilinophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-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 OGUDEGICDYEVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40ClN5O6S/c1-25-35-21-28(50)9-18-40(35)62-44(25)38-23-41(53(3)52-38)55-46(58)37-22-36-33(43(49(37,2)48(55)60)27-19-26-20-32(56)14-17-39(26)61-24-27)15-16-34-42(36)47(59)54(45(34)57)31-12-10-30(11-13-31)51-29-7-5-4-6-8-29/h4-15,17-18,20-21,23-24,34,36-37,42-43,51,56H,16,19,22H2,1-3H3.

What are the key properties of 2-(4-anilinophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-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?

2-(4-anilinophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-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 862.41 g/mol, XLogP of 9.50, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-anilinophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-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 3542870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).