2-(1-benzothiophen-3-yl)-3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]hept-1-en-1-one;hydrochloride

C28H35ClN2OS — CID 87261846

IUPAC2-(1-benzothiophen-3-yl)-3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]hept-1-en-1-one;hydrochloride
SMILESCCCCC(CN1CCN(CCc2ccccc2)CC1)C(=C=O)c1csc2ccccc12.Cl
InChIInChI=1S/C28H34N2OS.ClH/c1-2-3-11-24(26(21-31)27-22-32-28-13-8-7-12-25(27)28)20-30-18-16-29(17-19-30)15-14-23-9-5-4-6-10-23;/h4-10,12-13,22,24H,2-3,11,14-20H2,1H3;1H
InChIKeyDLPKHRLMOKMCBK-UHFFFAOYSA-N
MW483.12 g/mol
LogP6.20
Rot. Bonds10

About 2-(1-benzothiophen-3-yl)-3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]hept-1-en-1-one;hydrochloride

2-(1-benzothiophen-3-yl)-3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]hept-1-en-1-one;hydrochloride (PubChem CID 87261846) has the molecular formula C28H35ClN2OS and a molecular weight of 483.12 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]hept-1-en-1-one;hydrochloride.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]hept-1-en-1-one;hydrochloride
PubChem CID87261846
Molecular FormulaC28H35ClN2OS
Molecular Weight483.12 g/mol
Exact Mass482.22
IUPAC Name2-(1-benzothiophen-3-yl)-3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]hept-1-en-1-one;hydrochloride
SMILESCCCCC(CN1CCN(CCc2ccccc2)CC1)C(=C=O)c1csc2ccccc12.Cl
InChIInChI=1S/C28H34N2OS.ClH/c1-2-3-11-24(26(21-31)27-22-32-28-13-8-7-12-25(27)28)20-30-18-16-29(17-19-30)15-14-23-9-5-4-6-10-23;/h4-10,12-13,22,24H,2-3,11,14-20H2,1H3;1H
InChIKeyDLPKHRLMOKMCBK-UHFFFAOYSA-N
XLogP6.20
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.12
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 90056958
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CID 112826472
1-(1-benzothiophen-3-yl)-4-piperidin-1-ylbutan-1-one
CID 3046060
2-[2-(4-phenylpiperazin-1-yl)ethyl]hexanoic acid;dihydrochloride
CID 142749388
(3-methyl-1-benzothiophen-2-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 18121598
tert-butyl 4-[3-(1-benzothiophene-3-carbonylamino)propyl]piperazine-1-carboxylate
CID 60518444
2-[4-(2-phenylethyl)piperazin-1-yl]-N,N-dipropylacetamide
CID 52553124
N-phenyl-N-[1-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl]propanamide
CID 3060009
(2R)-2-amino-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 119838010
2-[4-(2-ethylhexanoyl)piperazin-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933334
N-methyl-N-(2-piperazin-1-ylethyl)-1-benzothiophene-3-carboxamide
CID 63265449
1-octadecylsulfonyl-4-(2-phenylethyl)piperazine
CID 68994874

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]hept-1-en-1-one;hydrochloride?
The IUPAC name of 2-(1-benzothiophen-3-yl)-3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]hept-1-en-1-one;hydrochloride (CID 87261846) is 2-(1-benzothiophen-3-yl)-3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]hept-1-en-1-one;hydrochloride.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]hept-1-en-1-one;hydrochloride?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]hept-1-en-1-one;hydrochloride is CCCCC(CN1CCN(CCc2ccccc2)CC1)C(=C=O)c1csc2ccccc12.Cl.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]hept-1-en-1-one;hydrochloride?
The InChIKey is DLPKHRLMOKMCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2OS.ClH/c1-2-3-11-24(26(21-31)27-22-32-28-13-8-7-12-25(27)28)20-30-18-16-29(17-19-30)15-14-23-9-5-4-6-10-23;/h4-10,12-13,22,24H,2-3,11,14-20H2,1H3;1H.
What are the key properties of 2-(1-benzothiophen-3-yl)-3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]hept-1-en-1-one;hydrochloride?
2-(1-benzothiophen-3-yl)-3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]hept-1-en-1-one;hydrochloride has a molecular weight of 483.12 g/mol, XLogP of 6.20, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]hept-1-en-1-one;hydrochloride is sourced from PubChem (CID 87261846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).