3-[4-[(E)-1-[2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]prop-1-enyl]-2,5-dimethyl-6-methylidenepyrimidin-1-yl]piperidine-2,6-dione

C43H47BrN6O5S — CID 142409601

About 3-[4-[(E)-1-[2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]prop-1-enyl]-2,5-dimethyl-6-methylidenepyrimidin-1-yl]piperidine-2,6-dione

3-[4-[(E)-1-[2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]prop-1-enyl]-2,5-dimethyl-6-methylidenepyrimidin-1-yl]piperidine-2,6-dione (PubChem CID 142409601) has the molecular formula C43H47BrN6O5S and a molecular weight of 839.86 g/mol. Its IUPAC name is 3-[4-[(E)-1-[2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]prop-1-enyl]-2,5-dimethyl-6-methylidenepyrimidin-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[(E)-1-[2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]prop-1-enyl]-2,5-dimethyl-6-methylidenepyrimidin-1-yl]piperidine-2,6-dione
• PubChem CID: 142409601
• Molecular Formula: C43H47BrN6O5S
• Molecular Weight: 839.86 g/mol
• Exact Mass: 838.25
• IUPAC Name: 3-[4-[(E)-1-[2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]prop-1-enyl]-2,5-dimethyl-6-methylidenepyrimidin-1-yl]piperidine-2,6-dione
• SMILES: C=C1C(C)=C(/C(=C\C)NCCN2CCN(CCOc3ccc(Oc4c(-c5ccc(Br)cc5)sc5cc(O)ccc45)cc3)CC2)N=C(C)N1C1CCC(=O)NC1=O
• InChI: InChI=1S/C43H47BrN6O5S/c1-5-36(40-27(2)28(3)50(29(4)46-40)37-16-17-39(52)47-43(37)53)45-18-19-48-20-22-49(23-21-48)24-25-54-33-11-13-34(14-12-33)55-41-35-15-10-32(51)26-38(35)56-42(41)30-6-8-31(44)9-7-30/h5-15,26,37,45,51H,3,16-25H2,1-2,4H3,(H,47,52,53)/b36-5+
• InChIKey: IAYUMZLNXORAPV-FQAFZQKHSA-N
• XLogP: 7.65
• TPSA: 118.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.86
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-1-[2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]prop-1-enyl]-2,5-dimethyl-6-methylidenepyrimidin-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[(E)-1-[2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]prop-1-enyl]-2,5-dimethyl-6-methylidenepyrimidin-1-yl]piperidine-2,6-dione (CID 142409601) is 3-[4-[(E)-1-[2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]prop-1-enyl]-2,5-dimethyl-6-methylidenepyrimidin-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[(E)-1-[2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]prop-1-enyl]-2,5-dimethyl-6-methylidenepyrimidin-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[(E)-1-[2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]prop-1-enyl]-2,5-dimethyl-6-methylidenepyrimidin-1-yl]piperidine-2,6-dione is C=C1C(C)=C(/C(=C\C)NCCN2CCN(CCOc3ccc(Oc4c(-c5ccc(Br)cc5)sc5cc(O)ccc45)cc3)CC2)N=C(C)N1C1CCC(=O)NC1=O.

What is the InChIKey of 3-[4-[(E)-1-[2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]prop-1-enyl]-2,5-dimethyl-6-methylidenepyrimidin-1-yl]piperidine-2,6-dione?

The InChIKey is IAYUMZLNXORAPV-FQAFZQKHSA-N. The full InChI is InChI=1S/C43H47BrN6O5S/c1-5-36(40-27(2)28(3)50(29(4)46-40)37-16-17-39(52)47-43(37)53)45-18-19-48-20-22-49(23-21-48)24-25-54-33-11-13-34(14-12-33)55-41-35-15-10-32(51)26-38(35)56-42(41)30-6-8-31(44)9-7-30/h5-15,26,37,45,51H,3,16-25H2,1-2,4H3,(H,47,52,53)/b36-5+.

What are the key properties of 3-[4-[(E)-1-[2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]prop-1-enyl]-2,5-dimethyl-6-methylidenepyrimidin-1-yl]piperidine-2,6-dione?

3-[4-[(E)-1-[2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]prop-1-enyl]-2,5-dimethyl-6-methylidenepyrimidin-1-yl]piperidine-2,6-dione has a molecular weight of 839.86 g/mol, XLogP of 7.65, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-1-[2-[4-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]prop-1-enyl]-2,5-dimethyl-6-methylidenepyrimidin-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 142409601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).