2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]isoindole-1,3-dione

C24H25N3O2S — CID 91242334

IUPAC2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C24H25N3O2S/c28-23-18-6-1-2-7-19(18)24(29)27(23)12-4-3-11-25-13-15-26(16-14-25)21-8-5-9-22-20(21)10-17-30-22/h1-2,5-10,17H,3-4,11-16H2
InChIKeyCHOZUANHGJPGBJ-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.10
Rot. Bonds6

About 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]isoindole-1,3-dione

2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 91242334) has the molecular formula C24H25N3O2S and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]isoindole-1,3-dione
PubChem CID91242334
Molecular FormulaC24H25N3O2S
Molecular Weight419.55 g/mol
Exact Mass419.17
IUPAC Name2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C24H25N3O2S/c28-23-18-6-1-2-7-19(18)24(29)27(23)12-4-3-11-25-13-15-26(16-14-25)21-8-5-9-22-20(21)10-17-30-22/h1-2,5-10,17H,3-4,11-16H2
InChIKeyCHOZUANHGJPGBJ-UHFFFAOYSA-N
XLogP4.10
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]isoindole-1,3-dione (CID 91242334) is 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1.
What is the InChIKey of 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is CHOZUANHGJPGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S/c28-23-18-6-1-2-7-19(18)24(29)27(23)12-4-3-11-25-13-15-26(16-14-25)21-8-5-9-22-20(21)10-17-30-22/h1-2,5-10,17H,3-4,11-16H2.
What are the key properties of 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]isoindole-1,3-dione?
2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 419.55 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 91242334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).