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

C40H37ClN4O7S — CID 4077271

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

3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid (PubChem CID 4077271) has the molecular formula C40H37ClN4O7S and a molecular weight of 753.28 g/mol. Its IUPAC name is 3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
• PubChem CID: 4077271
• Molecular Formula: C40H37ClN4O7S
• Molecular Weight: 753.28 g/mol
• Exact Mass: 752.21
• IUPAC Name: 3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
• SMILES: C=CCc1cccc(C2C3=CCC4C(=O)N(CCC(=O)O)C(=O)C4C3CC3C(=O)N(c4cc(-c5sc6ccc(Cl)cc6c5C)nn4C)C(=O)C32C)c1O
• InChI: InChI=1S/C40H37ClN4O7S/c1-5-7-20-8-6-9-24(34(20)48)33-22-11-12-23-32(38(51)44(36(23)49)15-14-31(46)47)26(22)17-27-37(50)45(39(52)40(27,33)3)30-18-28(42-43(30)4)35-19(2)25-16-21(41)10-13-29(25)53-35/h5-6,8-11,13,16,18,23,26-27,32-33,48H,1,7,12,14-15,17H2,2-4H3,(H,46,47)
• InChIKey: DJEKHRDLBKELJQ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 150.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.28
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(2-hydroxy-3-prop-2-enylphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid?

The IUPAC name of 3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid (CID 4077271) is 3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid.

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

The canonical SMILES for 3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid is C=CCc1cccc(C2C3=CCC4C(=O)N(CCC(=O)O)C(=O)C4C3CC3C(=O)N(c4cc(-c5sc6ccc(Cl)cc6c5C)nn4C)C(=O)C32C)c1O.

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

The InChIKey is DJEKHRDLBKELJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37ClN4O7S/c1-5-7-20-8-6-9-24(34(20)48)33-22-11-12-23-32(38(51)44(36(23)49)15-14-31(46)47)26(22)17-27-37(50)45(39(52)40(27,33)3)30-18-28(42-43(30)4)35-19(2)25-16-21(41)10-13-29(25)53-35/h5-6,8-11,13,16,18,23,26-27,32-33,48H,1,7,12,14-15,17H2,2-4H3,(H,46,47).

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

3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxy-3-prop-2-enylphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid has a molecular weight of 753.28 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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-(2-hydroxy-3-prop-2-enylphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid is sourced from PubChem (CID 4077271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).