2-(1-benzothiophen-3-yl)-3-(piperazin-1-ylmethyl)hept-1-en-1-one

C20H26N2OS — CID 87261934

IUPAC2-(1-benzothiophen-3-yl)-3-(piperazin-1-ylmethyl)hept-1-en-1-one
SMILESCCCCC(CN1CCNCC1)C(=C=O)c1csc2ccccc12
InChIInChI=1S/C20H26N2OS/c1-2-3-6-16(13-22-11-9-21-10-12-22)18(14-23)19-15-24-20-8-5-4-7-17(19)20/h4-5,7-8,15-16,21H,2-3,6,9-13H2,1H3
InChIKeyOOQRKZONZLJSMY-UHFFFAOYSA-N
MW342.51 g/mol
LogP3.83
Rot. Bonds7

About 2-(1-benzothiophen-3-yl)-3-(piperazin-1-ylmethyl)hept-1-en-1-one

2-(1-benzothiophen-3-yl)-3-(piperazin-1-ylmethyl)hept-1-en-1-one (PubChem CID 87261934) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-3-(piperazin-1-ylmethyl)hept-1-en-1-one.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-3-(piperazin-1-ylmethyl)hept-1-en-1-one
PubChem CID87261934
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name2-(1-benzothiophen-3-yl)-3-(piperazin-1-ylmethyl)hept-1-en-1-one
SMILESCCCCC(CN1CCNCC1)C(=C=O)c1csc2ccccc12
InChIInChI=1S/C20H26N2OS/c1-2-3-6-16(13-22-11-9-21-10-12-22)18(14-23)19-15-24-20-8-5-4-7-17(19)20/h4-5,7-8,15-16,21H,2-3,6,9-13H2,1H3
InChIKeyOOQRKZONZLJSMY-UHFFFAOYSA-N
XLogP3.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzothiophen-3-yl)-3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]hept-1-en-1-one;hydrochloride
CID 87261846
2-(1-benzothiophen-3-yl)-3-methyl-4-piperazin-1-ylbut-1-en-1-one;hydrochloride
CID 87261853
N-methyl-N-(2-piperazin-1-ylethyl)-1-benzothiophene-3-carboxamide
CID 63265449
1-(1-benzothiophen-3-yl)-2-piperazin-1-ylethanol;hydrochloride
CID 67083410
N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)-1-benzothiophene-3-carboxamide
CID 119454757
1-[(1R)-1-(1-benzothiophen-3-yl)-2,2-dimethylpropyl]piperazine
CID 171290243
1-(1-benzothiophen-3-yl)piperazine;hydrochloride
CID 57425075
1-benzothiophen-3-yl-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471975
2-(1-benzothiophen-3-yl)-3-(4-phenylpiperazin-1-yl)prop-1-en-1-one
CID 90056760
N-butyl-N-(2-hydroxyethyl)-1-benzothiophene-3-carboxamide
CID 54942944
2-(1-benzothiophen-3-yl)-5-(4-benzylpiperazin-1-yl)pent-1-en-1-one
CID 90056958
1-(1-benzothiophen-3-yl)-N-(piperazin-1-ylmethyl)methanamine
CID 115230036

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-3-(piperazin-1-ylmethyl)hept-1-en-1-one?
The IUPAC name of 2-(1-benzothiophen-3-yl)-3-(piperazin-1-ylmethyl)hept-1-en-1-one (CID 87261934) is 2-(1-benzothiophen-3-yl)-3-(piperazin-1-ylmethyl)hept-1-en-1-one.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-3-(piperazin-1-ylmethyl)hept-1-en-1-one?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-3-(piperazin-1-ylmethyl)hept-1-en-1-one is CCCCC(CN1CCNCC1)C(=C=O)c1csc2ccccc12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-3-(piperazin-1-ylmethyl)hept-1-en-1-one?
The InChIKey is OOQRKZONZLJSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-2-3-6-16(13-22-11-9-21-10-12-22)18(14-23)19-15-24-20-8-5-4-7-17(19)20/h4-5,7-8,15-16,21H,2-3,6,9-13H2,1H3.
What are the key properties of 2-(1-benzothiophen-3-yl)-3-(piperazin-1-ylmethyl)hept-1-en-1-one?
2-(1-benzothiophen-3-yl)-3-(piperazin-1-ylmethyl)hept-1-en-1-one has a molecular weight of 342.51 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-3-(piperazin-1-ylmethyl)hept-1-en-1-one is sourced from PubChem (CID 87261934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).