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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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).