8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C40H32ClF3N4O6S2 — CID 4075436

About 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4075436) has the molecular formula C40H32ClF3N4O6S2 and a molecular weight of 821.30 g/mol. Its IUPAC name is 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4075436
• Molecular Formula: C40H32ClF3N4O6S2
• Molecular Weight: 821.30 g/mol
• Exact Mass: 820.14
• IUPAC Name: 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1c(-c2cc(N3C(=O)C4CC5C(=CCC6C(=O)N(Cc7cccs7)C(=O)C65)C(c5cc(OC(F)(F)F)ccc5O)C4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12
• InChI: InChI=1S/C40H32ClF3N4O6S2/c1-18-24-13-19(41)6-11-30(24)56-34(18)28-16-31(46(3)45-28)48-36(51)27-15-25-22(8-9-23-32(25)37(52)47(35(23)50)17-21-5-4-12-55-21)33(39(27,2)38(48)53)26-14-20(7-10-29(26)49)54-40(42,43)44/h4-8,10-14,16,23,25,27,32-33,49H,9,15,17H2,1-3H3
• InChIKey: UPNNBFFSCCFPKU-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 122.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.30
LogP ≤ 5	8.36
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 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4075436) is 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

The canonical SMILES for 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1c(-c2cc(N3C(=O)C4CC5C(=CCC6C(=O)N(Cc7cccs7)C(=O)C65)C(c5cc(OC(F)(F)F)ccc5O)C4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12.

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

The InChIKey is UPNNBFFSCCFPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32ClF3N4O6S2/c1-18-24-13-19(41)6-11-30(24)56-34(18)28-16-31(46(3)45-28)48-36(51)27-15-25-22(8-9-23-32(25)37(52)47(35(23)50)17-21-5-4-12-55-21)33(39(27,2)38(48)53)26-14-20(7-10-29(26)49)54-40(42,43)44/h4-8,10-14,16,23,25,27,32-33,49H,9,15,17H2,1-3H3.

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

8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 821.30 g/mol, XLogP of 8.36, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4075436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).