3-[6-[2-[2-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C39H36BrN3O8S — CID 140899192

About 3-[6-[2-[2-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-[2-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 140899192) has the molecular formula C39H36BrN3O8S and a molecular weight of 786.70 g/mol. Its IUPAC name is 3-[6-[2-[2-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[2-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 140899192
• Molecular Formula: C39H36BrN3O8S
• Molecular Weight: 786.70 g/mol
• Exact Mass: 785.14
• IUPAC Name: 3-[6-[2-[2-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(NCCOCCOCCOc4ccc(Oc5c(-c6ccc(Br)cc6)sc6cc(O)ccc56)cc4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C39H36BrN3O8S/c40-26-3-1-24(2-4-26)37-36(32-12-6-28(44)22-34(32)52-37)51-30-9-7-29(8-10-30)50-20-19-49-18-17-48-16-15-41-27-5-11-31-25(21-27)23-43(39(31)47)33-13-14-35(45)42-38(33)46/h1-12,21-22,33,41,44H,13-20,23H2,(H,42,45,46)
• InChIKey: ZTNXSFOBWBAFMO-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 135.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.70
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[2-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[2-[2-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 140899192) is 3-[6-[2-[2-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[2-[2-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[2-[2-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(NCCOCCOCCOc4ccc(Oc5c(-c6ccc(Br)cc6)sc6cc(O)ccc56)cc4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[2-[2-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ZTNXSFOBWBAFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36BrN3O8S/c40-26-3-1-24(2-4-26)37-36(32-12-6-28(44)22-34(32)52-37)51-30-9-7-29(8-10-30)50-20-19-49-18-17-48-16-15-41-27-5-11-31-25(21-27)23-43(39(31)47)33-13-14-35(45)42-38(33)46/h1-12,21-22,33,41,44H,13-20,23H2,(H,42,45,46).

What are the key properties of 3-[6-[2-[2-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[2-[2-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 786.70 g/mol, XLogP of 7.11, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[2-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 140899192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).