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

C41H34ClN5O7S — CID 3445179

About 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-3-methylphenyl)-6a-methyl-2-(4-nitrophenyl)-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]-6-(4-hydroxy-3-methylphenyl)-6a-methyl-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3445179) has the molecular formula C41H34ClN5O7S and a molecular weight of 776.27 g/mol. Its IUPAC name is 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-3-methylphenyl)-6a-methyl-2-(4-nitrophenyl)-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]-6-(4-hydroxy-3-methylphenyl)-6a-methyl-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3445179
• Molecular Formula: C41H34ClN5O7S
• Molecular Weight: 776.27 g/mol
• Exact Mass: 775.19
• IUPAC Name: 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-3-methylphenyl)-6a-methyl-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1cc(C2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3C(=O)N(c4cc(-c5sc6ccc(Cl)cc6c5C)nn4C)C(=O)C32C)ccc1O
• InChI: InChI=1S/C41H34ClN5O7S/c1-19-15-21(5-13-31(19)48)35-25-11-12-26-34(39(51)45(37(26)49)23-7-9-24(10-8-23)47(53)54)28(25)17-29-38(50)46(40(52)41(29,35)3)33-18-30(43-44(33)4)36-20(2)27-16-22(42)6-14-32(27)55-36/h5-11,13-16,18,26,28-29,34-35,48H,12,17H2,1-4H3
• InChIKey: IOOOJKRRCUQKGS-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 155.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.27
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-6-(4-hydroxy-3-methylphenyl)-6a-methyl-2-(4-nitrophenyl)-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]-6-(4-hydroxy-3-methylphenyl)-6a-methyl-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3445179) is 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-3-methylphenyl)-6a-methyl-2-(4-nitrophenyl)-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]-6-(4-hydroxy-3-methylphenyl)-6a-methyl-2-(4-nitrophenyl)-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]-6-(4-hydroxy-3-methylphenyl)-6a-methyl-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1cc(C2C3=CCC4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C4C3CC3C(=O)N(c4cc(-c5sc6ccc(Cl)cc6c5C)nn4C)C(=O)C32C)ccc1O.

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

The InChIKey is IOOOJKRRCUQKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34ClN5O7S/c1-19-15-21(5-13-31(19)48)35-25-11-12-26-34(39(51)45(37(26)49)23-7-9-24(10-8-23)47(53)54)28(25)17-29-38(50)46(40(52)41(29,35)3)33-18-30(43-44(33)4)36-20(2)27-16-22(42)6-14-32(27)55-36/h5-11,13-16,18,26,28-29,34-35,48H,12,17H2,1-4H3.

What are the key properties of 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-3-methylphenyl)-6a-methyl-2-(4-nitrophenyl)-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]-6-(4-hydroxy-3-methylphenyl)-6a-methyl-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 776.27 g/mol, XLogP of 7.62, 5 rotatable bonds, 1 hydrogen bond donors, and 10 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]-6-(4-hydroxy-3-methylphenyl)-6a-methyl-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3445179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).