2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide

C42H40BrN5O7S — CID 140899107

About 2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide

2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide (PubChem CID 140899107) has the molecular formula C42H40BrN5O7S and a molecular weight of 838.78 g/mol. Its IUPAC name is 2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide
• PubChem CID: 140899107
• Molecular Formula: C42H40BrN5O7S
• Molecular Weight: 838.78 g/mol
• Exact Mass: 837.18
• IUPAC Name: 2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide
• SMILES: O=C(CN1CCN(CCOc2ccc(Oc3c(-c4ccc(Br)cc4)sc4cc(O)ccc34)cc2)CC1)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C42H40BrN5O7S/c43-29-4-2-27(3-5-29)40-39(34-12-6-30(49)22-36(34)56-40)55-32-9-7-31(8-10-32)54-20-19-46-15-17-47(18-16-46)25-38(51)44-23-26-1-11-33-28(21-26)24-48(42(33)53)35-13-14-37(50)45-41(35)52/h1-12,21-22,35,49H,13-20,23-25H2,(H,44,51)(H,45,50,52)
• InChIKey: VCQVWCUNNHIPAZ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 140.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.78
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide?

The IUPAC name of 2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide (CID 140899107) is 2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide.

What is the SMILES notation for 2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide?

The canonical SMILES for 2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide is O=C(CN1CCN(CCOc2ccc(Oc3c(-c4ccc(Br)cc4)sc4cc(O)ccc34)cc2)CC1)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide?

The InChIKey is VCQVWCUNNHIPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40BrN5O7S/c43-29-4-2-27(3-5-29)40-39(34-12-6-30(49)22-36(34)56-40)55-32-9-7-31(8-10-32)54-20-19-46-15-17-47(18-16-46)25-38(51)44-23-26-1-11-33-28(21-26)24-48(42(33)53)35-13-14-37(50)45-41(35)52/h1-12,21-22,35,49H,13-20,23-25H2,(H,44,51)(H,45,50,52).

What are the key properties of 2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide?

2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide has a molecular weight of 838.78 g/mol, XLogP of 5.90, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide is sourced from PubChem (CID 140899107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).