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

C44H38ClN5O9S — CID 6659454

About (3aS,6S,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-methyl-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6S,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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 6659454) has the molecular formula C44H38ClN5O9S and a molecular weight of 848.33 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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: (3aS,6S,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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: 6659454
• Molecular Formula: C44H38ClN5O9S
• Molecular Weight: 848.33 g/mol
• Exact Mass: 847.21
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-methyl-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4cc(-c5sc6ccc(Cl)cc6c5C)nn4C)C(=O)[C@@]23C)cc(OC)c1O
• InChI: InChI=1S/C44H38ClN5O9S/c1-21-28-18-23(45)7-15-35(28)60-39(21)32-20-36(47(3)46-32)49-41(53)31-19-29-26(12-13-27-37(29)42(54)48(40(27)52)24-8-10-25(11-9-24)50(56)57)30(44(31,2)43(49)55)14-6-22-16-33(58-4)38(51)34(17-22)59-5/h6-12,14-18,20,27,29-31,37,51H,13,19H2,1-5H3/t27-,29+,30-,31-,37-,44-/m0/s1
• InChIKey: IZHNBOKTULQILW-MKXXHXABSA-N
• XLogP: 7.88
• TPSA: 174.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.33
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 (3aS,6S,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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 (3aS,6S,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-methyl-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6659454) is (3aS,6S,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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 (3aS,6S,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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 (3aS,6S,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-methyl-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C=C[C@H]2C3=CC[C@@H]4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4cc(-c5sc6ccc(Cl)cc6c5C)nn4C)C(=O)[C@@]23C)cc(OC)c1O.

What is the InChIKey of (3aS,6S,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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 IZHNBOKTULQILW-MKXXHXABSA-N. The full InChI is InChI=1S/C44H38ClN5O9S/c1-21-28-18-23(45)7-15-35(28)60-39(21)32-20-36(47(3)46-32)49-41(53)31-19-29-26(12-13-27-37(29)42(54)48(40(27)52)24-8-10-25(11-9-24)50(56)57)30(44(31,2)43(49)55)14-6-22-16-33(58-4)38(51)34(17-22)59-5/h6-12,14-18,20,27,29-31,37,51H,13,19H2,1-5H3/t27-,29+,30-,31-,37-,44-/m0/s1.

What are the key properties of (3aS,6S,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-methyl-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6S,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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 848.33 g/mol, XLogP of 7.88, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-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 6659454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).