2-(1-benzothiophen-3-yl)-3-methyl-4-piperazin-1-ylbut-1-en-1-one;hydrochloride

C17H21ClN2OS — CID 87261853

IUPAC2-(1-benzothiophen-3-yl)-3-methyl-4-piperazin-1-ylbut-1-en-1-one;hydrochloride
SMILESCC(CN1CCNCC1)C(=C=O)c1csc2ccccc12.Cl
InChIInChI=1S/C17H20N2OS.ClH/c1-13(10-19-8-6-18-7-9-19)15(11-20)16-12-21-17-5-3-2-4-14(16)17;/h2-5,12-13,18H,6-10H2,1H3;1H
InChIKeyGXOWTANBDHLVPQ-UHFFFAOYSA-N
MW336.89 g/mol
LogP3.08
Rot. Bonds4

About 2-(1-benzothiophen-3-yl)-3-methyl-4-piperazin-1-ylbut-1-en-1-one;hydrochloride

2-(1-benzothiophen-3-yl)-3-methyl-4-piperazin-1-ylbut-1-en-1-one;hydrochloride (PubChem CID 87261853) has the molecular formula C17H21ClN2OS and a molecular weight of 336.89 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-3-methyl-4-piperazin-1-ylbut-1-en-1-one;hydrochloride.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-3-methyl-4-piperazin-1-ylbut-1-en-1-one;hydrochloride
PubChem CID87261853
Molecular FormulaC17H21ClN2OS
Molecular Weight336.89 g/mol
Exact Mass336.11
IUPAC Name2-(1-benzothiophen-3-yl)-3-methyl-4-piperazin-1-ylbut-1-en-1-one;hydrochloride
SMILESCC(CN1CCNCC1)C(=C=O)c1csc2ccccc12.Cl
InChIInChI=1S/C17H20N2OS.ClH/c1-13(10-19-8-6-18-7-9-19)15(11-20)16-12-21-17-5-3-2-4-14(16)17;/h2-5,12-13,18H,6-10H2,1H3;1H
InChIKeyGXOWTANBDHLVPQ-UHFFFAOYSA-N
XLogP3.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.89
LogP ≤ 53.08
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-(piperazin-1-ylmethyl)hept-1-en-1-one
CID 87261934
1-(1-benzothiophen-3-yl)-2-piperazin-1-ylethanol;hydrochloride
CID 67083410
N-methyl-N-(2-piperazin-1-ylethyl)-1-benzothiophene-3-carboxamide
CID 63265449
2-(1-benzothiophen-3-yl)-3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]hept-1-en-1-one;hydrochloride
CID 87261846
2-methyl-1-naphthalen-1-yl-3-piperazin-1-ylpropan-1-one
CID 82262999
N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)-1-benzothiophene-3-carboxamide
CID 119454757
1-benzothiophen-3-yl-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471975
1-(1-benzothiophen-3-yl)piperazine;hydrochloride
CID 57425075
2-(1-benzothiophen-3-yl)-3-(4-phenylpiperazin-1-yl)prop-1-en-1-one
CID 90056760
1-[(1S)-1-(1-benzothiophen-3-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171277623
N,2-dimethyl-3-piperazin-1-yl-N-thiophen-2-ylpropanamide
CID 115189078
1-[(1R)-1-(1-benzothiophen-3-yl)-2,2-dimethylpropyl]piperazine
CID 171290243

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-3-methyl-4-piperazin-1-ylbut-1-en-1-one;hydrochloride?
The IUPAC name of 2-(1-benzothiophen-3-yl)-3-methyl-4-piperazin-1-ylbut-1-en-1-one;hydrochloride (CID 87261853) is 2-(1-benzothiophen-3-yl)-3-methyl-4-piperazin-1-ylbut-1-en-1-one;hydrochloride.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-3-methyl-4-piperazin-1-ylbut-1-en-1-one;hydrochloride?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-3-methyl-4-piperazin-1-ylbut-1-en-1-one;hydrochloride is CC(CN1CCNCC1)C(=C=O)c1csc2ccccc12.Cl.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-3-methyl-4-piperazin-1-ylbut-1-en-1-one;hydrochloride?
The InChIKey is GXOWTANBDHLVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS.ClH/c1-13(10-19-8-6-18-7-9-19)15(11-20)16-12-21-17-5-3-2-4-14(16)17;/h2-5,12-13,18H,6-10H2,1H3;1H.
What are the key properties of 2-(1-benzothiophen-3-yl)-3-methyl-4-piperazin-1-ylbut-1-en-1-one;hydrochloride?
2-(1-benzothiophen-3-yl)-3-methyl-4-piperazin-1-ylbut-1-en-1-one;hydrochloride has a molecular weight of 336.89 g/mol, XLogP of 3.08, 4 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-methyl-4-piperazin-1-ylbut-1-en-1-one;hydrochloride is sourced from PubChem (CID 87261853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).