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

C38H35ClN4O7S — CID 5075238

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

methyl 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate (PubChem CID 5075238) has the molecular formula C38H35ClN4O7S and a molecular weight of 727.24 g/mol. Its IUPAC name is methyl 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
• PubChem CID: 5075238
• Molecular Formula: C38H35ClN4O7S
• Molecular Weight: 727.24 g/mol
• Exact Mass: 726.19
• IUPAC Name: methyl 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
• SMILES: COC(=O)N1C(=O)C2CC=C3C(CC4C(=O)N(c5cc(-c6sc7ccc(Cl)cc7c6C)nn5C)C(=O)C4(C)C3c3cc(C)c(O)c(C)c3)C2C1=O
• InChI: InChI=1S/C38H35ClN4O7S/c1-16-11-19(12-17(2)31(16)44)30-21-8-9-22-29(35(47)43(33(22)45)37(49)50-6)24(21)14-25-34(46)42(36(48)38(25,30)4)28-15-26(40-41(28)5)32-18(3)23-13-20(39)7-10-27(23)51-32/h7-8,10-13,15,22,24-25,29-30,44H,9,14H2,1-6H3
• InChIKey: BKYKWOHQXYKPQQ-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 139.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.24
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
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 methyl 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate?

The IUPAC name of methyl 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate (CID 5075238) is methyl 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate.

What is the SMILES notation for methyl 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate?

The canonical SMILES for methyl 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate is COC(=O)N1C(=O)C2CC=C3C(CC4C(=O)N(c5cc(-c6sc7ccc(Cl)cc7c6C)nn5C)C(=O)C4(C)C3c3cc(C)c(O)c(C)c3)C2C1=O.

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

The InChIKey is BKYKWOHQXYKPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35ClN4O7S/c1-16-11-19(12-17(2)31(16)44)30-21-8-9-22-29(35(47)43(33(22)45)37(49)50-6)24(21)14-25-34(46)42(36(48)38(25,30)4)28-15-26(40-41(28)5)32-18(3)23-13-20(39)7-10-27(23)51-32/h7-8,10-13,15,22,24-25,29-30,44H,9,14H2,1-6H3.

What are the key properties of methyl 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate?

methyl 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate has a molecular weight of 727.24 g/mol, XLogP of 6.58, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate is sourced from PubChem (CID 5075238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).