2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]isoquinolin-1-one

C25H27N3OS — CID 66885503

IUPAC2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]isoquinolin-1-one
SMILESO=c1c2ccccc2ccn1CCCCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C25H27N3OS/c29-25-21-7-2-1-6-20(21)10-14-28(25)13-4-3-12-26-15-17-27(18-16-26)23-8-5-9-24-22(23)11-19-30-24/h1-2,5-11,14,19H,3-4,12-13,15-18H2
InChIKeyJYXRPFUZHOBUIE-UHFFFAOYSA-N
MW417.58 g/mol
LogP4.82
Rot. Bonds6

About 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]isoquinolin-1-one

2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]isoquinolin-1-one (PubChem CID 66885503) has the molecular formula C25H27N3OS and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]isoquinolin-1-one
PubChem CID66885503
Molecular FormulaC25H27N3OS
Molecular Weight417.58 g/mol
Exact Mass417.19
IUPAC Name2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]isoquinolin-1-one
SMILESO=c1c2ccccc2ccn1CCCCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C25H27N3OS/c29-25-21-7-2-1-6-20(21)10-14-28(25)13-4-3-12-26-15-17-27(18-16-26)23-8-5-9-24-22(23)11-19-30-24/h1-2,5-11,14,19H,3-4,12-13,15-18H2
InChIKeyJYXRPFUZHOBUIE-UHFFFAOYSA-N
XLogP4.82
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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]isoquinolin-1-one?
The IUPAC name of 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]isoquinolin-1-one (CID 66885503) is 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]isoquinolin-1-one.
What is the SMILES notation for 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]isoquinolin-1-one?
The canonical SMILES for 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]isoquinolin-1-one is O=c1c2ccccc2ccn1CCCCN1CCN(c2cccc3sccc23)CC1.
What is the InChIKey of 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]isoquinolin-1-one?
The InChIKey is JYXRPFUZHOBUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3OS/c29-25-21-7-2-1-6-20(21)10-14-28(25)13-4-3-12-26-15-17-27(18-16-26)23-8-5-9-24-22(23)11-19-30-24/h1-2,5-11,14,19H,3-4,12-13,15-18H2.
What are the key properties of 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]isoquinolin-1-one?
2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]isoquinolin-1-one has a molecular weight of 417.58 g/mol, XLogP of 4.82, 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]isoquinolin-1-one is sourced from PubChem (CID 66885503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).