2-(4-bromophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C39H32BrClN4O6S — CID 4526150

About 2-(4-bromophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-(4-bromophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4526150) has the molecular formula C39H32BrClN4O6S and a molecular weight of 800.13 g/mol. Its IUPAC name is 2-(4-bromophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4526150
• Molecular Formula: C39H32BrClN4O6S
• Molecular Weight: 800.13 g/mol
• Exact Mass: 798.09
• IUPAC Name: 2-(4-bromophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-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(c7ccc(Br)cc7)C(=O)C65)C(c5ccc(CO)o5)C4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12
• InChI: InChI=1S/C39H32BrClN4O6S/c1-18-25-14-20(41)6-13-30(25)52-34(18)28-16-31(43(3)42-28)45-36(48)27-15-26-23(33(39(27,2)38(45)50)29-12-9-22(17-46)51-29)10-11-24-32(26)37(49)44(35(24)47)21-7-4-19(40)5-8-21/h4-10,12-14,16,24,26-27,32-33,46H,11,15,17H2,1-3H3
• InChIKey: DGDBPNCSECHGES-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 125.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.13
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
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 2-(4-bromophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-(4-bromophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4526150) is 2-(4-bromophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

The canonical SMILES for 2-(4-bromophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-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(c7ccc(Br)cc7)C(=O)C65)C(c5ccc(CO)o5)C4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12.

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

The InChIKey is DGDBPNCSECHGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32BrClN4O6S/c1-18-25-14-20(41)6-13-30(25)52-34(18)28-16-31(43(3)42-28)45-36(48)27-15-26-23(33(39(27,2)38(45)50)29-12-9-22(17-46)51-29)10-11-24-32(26)37(49)44(35(24)47)21-7-4-19(40)5-8-21/h4-10,12-14,16,24,26-27,32-33,46H,11,15,17H2,1-3H3.

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

2-(4-bromophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 800.13 g/mol, XLogP of 7.55, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4526150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).