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

C44H35ClN4O8S — CID 4253294

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

3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid (PubChem CID 4253294) has the molecular formula C44H35ClN4O8S and a molecular weight of 815.30 g/mol. Its IUPAC name is 3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
• PubChem CID: 4253294
• Molecular Formula: C44H35ClN4O8S
• Molecular Weight: 815.30 g/mol
• Exact Mass: 814.19
• IUPAC Name: 3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
• SMILES: Cc1c(-c2cc(N3C(=O)C4CC5C(=CCC6C(=O)N(c7cccc(C(=O)O)c7)C(=O)C65)C(C5=COc6ccc(O)cc6C5)C4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12
• InChI: InChI=1S/C44H35ClN4O8S/c1-20-29-16-24(45)7-12-34(29)58-38(20)32-18-35(47(3)46-32)49-40(52)31-17-30-27(37(44(31,2)43(49)56)23-13-22-15-26(50)8-11-33(22)57-19-23)9-10-28-36(30)41(53)48(39(28)51)25-6-4-5-21(14-25)42(54)55/h4-9,11-12,14-16,18-19,28,30-31,36-37,50H,10,13,17H2,1-3H3,(H,54,55)
• InChIKey: OSTZTSOZIXMMEY-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 159.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.30
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
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 3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid?

The IUPAC name of 3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid (CID 4253294) is 3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid.

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

The canonical SMILES for 3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid is Cc1c(-c2cc(N3C(=O)C4CC5C(=CCC6C(=O)N(c7cccc(C(=O)O)c7)C(=O)C65)C(C5=COc6ccc(O)cc6C5)C4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12.

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

The InChIKey is OSTZTSOZIXMMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35ClN4O8S/c1-20-29-16-24(45)7-12-34(29)58-38(20)32-18-35(47(3)46-32)49-40(52)31-17-30-27(37(44(31,2)43(49)56)23-13-22-15-26(50)8-11-33(22)57-19-23)9-10-28-36(30)41(53)48(39(28)51)25-6-4-5-21(14-25)42(54)55/h4-9,11-12,14-16,18-19,28,30-31,36-37,50H,10,13,17H2,1-3H3,(H,54,55).

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

3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid has a molecular weight of 815.30 g/mol, XLogP of 7.45, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid is sourced from PubChem (CID 4253294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).