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

C46H39ClN4O5S — CID 3664500

About 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-(4-ethylphenyl)-6-(4-hydroxynaphthalen-1-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-(4-ethylphenyl)-6-(4-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3664500) has the molecular formula C46H39ClN4O5S and a molecular weight of 795.36 g/mol. Its IUPAC name is 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-(4-ethylphenyl)-6-(4-hydroxynaphthalen-1-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-(4-ethylphenyl)-6-(4-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3664500
• Molecular Formula: C46H39ClN4O5S
• Molecular Weight: 795.36 g/mol
• Exact Mass: 794.23
• IUPAC Name: 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-(4-ethylphenyl)-6-(4-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6cc(-c7sc8ccc(Cl)cc8c7C)nn6C)C(=O)C5(C)C4c4ccc(O)c5ccccc45)C3C2=O)cc1
• InChI: InChI=1S/C46H39ClN4O5S/c1-5-24-10-13-26(14-11-24)50-42(53)31-16-15-30-33(39(31)44(50)55)21-34-43(54)51(38-22-35(48-49(38)4)41-23(2)32-20-25(47)12-19-37(32)57-41)45(56)46(34,3)40(30)29-17-18-36(52)28-9-7-6-8-27(28)29/h6-15,17-20,22,31,33-34,39-40,52H,5,16,21H2,1-4H3
• InChIKey: XEHNKMVUCSXPER-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 112.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.36
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-ethylphenyl)-6-(4-hydroxynaphthalen-1-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-(4-ethylphenyl)-6-(4-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3664500) is 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-(4-ethylphenyl)-6-(4-hydroxynaphthalen-1-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-(4-ethylphenyl)-6-(4-hydroxynaphthalen-1-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-(4-ethylphenyl)-6-(4-hydroxynaphthalen-1-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6cc(-c7sc8ccc(Cl)cc8c7C)nn6C)C(=O)C5(C)C4c4ccc(O)c5ccccc45)C3C2=O)cc1.

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

The InChIKey is XEHNKMVUCSXPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39ClN4O5S/c1-5-24-10-13-26(14-11-24)50-42(53)31-16-15-30-33(39(31)44(50)55)21-34-43(54)51(38-22-35(48-49(38)4)41-23(2)32-20-25(47)12-19-37(32)57-41)45(56)46(34,3)40(30)29-17-18-36(52)28-9-7-6-8-27(28)29/h6-15,17-20,22,31,33-34,39-40,52H,5,16,21H2,1-4H3.

What are the key properties of 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-(4-ethylphenyl)-6-(4-hydroxynaphthalen-1-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-(4-ethylphenyl)-6-(4-hydroxynaphthalen-1-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 795.36 g/mol, XLogP of 9.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-ethylphenyl)-6-(4-hydroxynaphthalen-1-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 3664500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).