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

C42H35ClN4O8S — CID 6656274

About 3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxy-4-methoxyphenyl)-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-[(3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxy-4-methoxyphenyl)-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 6656274) has the molecular formula C42H35ClN4O8S and a molecular weight of 791.28 g/mol. Its IUPAC name is 3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxy-4-methoxyphenyl)-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-[(3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxy-4-methoxyphenyl)-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: 6656274
• Molecular Formula: C42H35ClN4O8S
• Molecular Weight: 791.28 g/mol
• Exact Mass: 790.19
• IUPAC Name: 3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxy-4-methoxyphenyl)-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: COc1ccc([C@H]2C3=CC[C@@H]4C(=O)N(c5cccc(C(=O)O)c5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4cc(-c5sc6ccc(Cl)cc6c5C)nn4C)C(=O)[C@@]23C)c(O)c1
• InChI: InChI=1S/C42H35ClN4O8S/c1-19-27-15-21(43)8-13-32(27)56-36(19)30-18-33(45(3)44-30)47-38(50)29-17-28-24(35(42(29,2)41(47)54)25-10-9-23(55-4)16-31(25)48)11-12-26-34(28)39(51)46(37(26)49)22-7-5-6-20(14-22)40(52)53/h5-11,13-16,18,26,28-29,34-35,48H,12,17H2,1-4H3,(H,52,53)/t26-,28+,29-,34-,35+,42+/m0/s1
• InChIKey: GNOOZWLDPLAKOK-XWEGVUHVSA-N
• XLogP: 7.11
• TPSA: 159.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.28
LogP ≤ 5	7.11
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-[(3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxy-4-methoxyphenyl)-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-[(3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxy-4-methoxyphenyl)-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 6656274) is 3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxy-4-methoxyphenyl)-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-[(3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxy-4-methoxyphenyl)-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-[(3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxy-4-methoxyphenyl)-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 COc1ccc([C@H]2C3=CC[C@@H]4C(=O)N(c5cccc(C(=O)O)c5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4cc(-c5sc6ccc(Cl)cc6c5C)nn4C)C(=O)[C@@]23C)c(O)c1.

What is the InChIKey of 3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxy-4-methoxyphenyl)-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 GNOOZWLDPLAKOK-XWEGVUHVSA-N. The full InChI is InChI=1S/C42H35ClN4O8S/c1-19-27-15-21(43)8-13-32(27)56-36(19)30-18-33(45(3)44-30)47-38(50)29-17-28-24(35(42(29,2)41(47)54)25-10-9-23(55-4)16-31(25)48)11-12-26-34(28)39(51)46(37(26)49)22-7-5-6-20(14-22)40(52)53/h5-11,13-16,18,26,28-29,34-35,48H,12,17H2,1-4H3,(H,52,53)/t26-,28+,29-,34-,35+,42+/m0/s1.

What are the key properties of 3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxy-4-methoxyphenyl)-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-[(3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxy-4-methoxyphenyl)-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 791.28 g/mol, XLogP of 7.11, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxy-4-methoxyphenyl)-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 6656274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).