6-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid

C42H43ClN4O8S — CID 5065658

About 6-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid

6-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid (PubChem CID 5065658) has the molecular formula C42H43ClN4O8S and a molecular weight of 799.35 g/mol. Its IUPAC name is 6-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
• PubChem CID: 5065658
• Molecular Formula: C42H43ClN4O8S
• Molecular Weight: 799.35 g/mol
• Exact Mass: 798.25
• IUPAC Name: 6-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
• SMILES: CCOc1cccc(C2C3=CCC4C(=O)N(CCCCCC(=O)O)C(=O)C4C3CC3C(=O)N(c4cc(-c5sc6ccc(Cl)cc6c5C)nn4C)C(=O)C32C)c1O
• InChI: InChI=1S/C42H43ClN4O8S/c1-5-55-30-11-9-10-25(36(30)50)35-23-14-15-24-34(40(53)46(38(24)51)17-8-6-7-12-33(48)49)27(23)19-28-39(52)47(41(54)42(28,35)3)32-20-29(44-45(32)4)37-21(2)26-18-22(43)13-16-31(26)56-37/h9-11,13-14,16,18,20,24,27-28,34-35,50H,5-8,12,15,17,19H2,1-4H3,(H,48,49)
• InChIKey: NDVLKQBPVMVHFF-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 159.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.35
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid?

The IUPAC name of 6-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid (CID 5065658) is 6-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid.

What is the SMILES notation for 6-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid?

The canonical SMILES for 6-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid is CCOc1cccc(C2C3=CCC4C(=O)N(CCCCCC(=O)O)C(=O)C4C3CC3C(=O)N(c4cc(-c5sc6ccc(Cl)cc6c5C)nn4C)C(=O)C32C)c1O.

What is the InChIKey of 6-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid?

The InChIKey is NDVLKQBPVMVHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43ClN4O8S/c1-5-55-30-11-9-10-25(36(30)50)35-23-14-15-24-34(40(53)46(38(24)51)17-8-6-7-12-33(48)49)27(23)19-28-39(52)47(41(54)42(28,35)3)32-20-29(44-45(32)4)37-21(2)26-18-22(43)13-16-31(26)56-37/h9-11,13-14,16,18,20,24,27-28,34-35,50H,5-8,12,15,17,19H2,1-4H3,(H,48,49).

What are the key properties of 6-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid?

6-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid has a molecular weight of 799.35 g/mol, XLogP of 7.24, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid is sourced from PubChem (CID 5065658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).