2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one

C25H29N3OS — CID 66885601

IUPAC2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CCCCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C25H29N3OS/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/h1-2,5-9,11,19H,3-4,10,12-18H2
InChIKeyQZMDTGLDHUBNDE-UHFFFAOYSA-N
MW419.59 g/mol
LogP4.50
Rot. Bonds6

About 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one

2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 66885601) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one
PubChem CID66885601
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC Name2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CCCCN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C25H29N3OS/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/h1-2,5-9,11,19H,3-4,10,12-18H2
InChIKeyQZMDTGLDHUBNDE-UHFFFAOYSA-N
XLogP4.50
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-1-benzothiophene-2-carboxamide
CID 122183774
(4-Phenylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 685850
4-(1-Benzothien-3-ylcarbonyl)-2-methyl-1-(3-methylphenyl)piperazine
CID 2932638
2-[4-[4-(1-Benzothiophen-4-yl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 91242334
1-[4-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)butyl]-1H-quinolin-2-one
CID 24968722
1-[4-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)butyl]-3,4-dihydro-1H-quinolin-2-one
CID 66884891
US10174011, Example 74
CID 129186520
US10174011, Example 64
CID 129186543
US10174011, Example 65
CID 129186561
1-(1-Benzothien-3-ylcarbonyl)-4-(2,5-dimethylphenyl)piperazine
CID 995502
[5-(3,4-dihydro-2H-quinoline-1-carbonyl)thiophen-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2314002
1-Phenyl-4-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)piperazine
CID 3239124

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one (CID 66885601) is 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccccc2CCN1CCCCN1CCN(c2cccc3sccc23)CC1.
What is the InChIKey of 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is QZMDTGLDHUBNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3OS/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/h1-2,5-9,11,19H,3-4,10,12-18H2.
What are the key properties of 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 419.59 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 66885601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).