1-(1-benzothiophen-7-yl)-4-[4-(2-chloro-4-fluorophenyl)sulfanylbutyl]piperazine

C22H24ClFN2S2 — CID 10181399

IUPAC1-(1-benzothiophen-7-yl)-4-[4-(2-chloro-4-fluorophenyl)sulfanylbutyl]piperazine
SMILESFc1ccc(SCCCCN2CCN(c3cccc4ccsc34)CC2)c(Cl)c1
InChIInChI=1S/C22H24ClFN2S2/c23-19-16-18(24)6-7-21(19)27-14-2-1-9-25-10-12-26(13-11-25)20-5-3-4-17-8-15-28-22(17)20/h3-8,15-16H,1-2,9-14H2
InChIKeyZPIXRTMGUPWEQR-UHFFFAOYSA-N
MW435.03 g/mol
LogP6.39
Rot. Bonds7

About 1-(1-benzothiophen-7-yl)-4-[4-(2-chloro-4-fluorophenyl)sulfanylbutyl]piperazine

1-(1-benzothiophen-7-yl)-4-[4-(2-chloro-4-fluorophenyl)sulfanylbutyl]piperazine (PubChem CID 10181399) has the molecular formula C22H24ClFN2S2 and a molecular weight of 435.03 g/mol. Its IUPAC name is 1-(1-benzothiophen-7-yl)-4-[4-(2-chloro-4-fluorophenyl)sulfanylbutyl]piperazine.

Molecular Properties

Compound Name1-(1-benzothiophen-7-yl)-4-[4-(2-chloro-4-fluorophenyl)sulfanylbutyl]piperazine
PubChem CID10181399
Molecular FormulaC22H24ClFN2S2
Molecular Weight435.03 g/mol
Exact Mass434.11
IUPAC Name1-(1-benzothiophen-7-yl)-4-[4-(2-chloro-4-fluorophenyl)sulfanylbutyl]piperazine
SMILESFc1ccc(SCCCCN2CCN(c3cccc4ccsc34)CC2)c(Cl)c1
InChIInChI=1S/C22H24ClFN2S2/c23-19-16-18(24)6-7-21(19)27-14-2-1-9-25-10-12-26(13-11-25)20-5-3-4-17-8-15-28-22(17)20/h3-8,15-16H,1-2,9-14H2
InChIKeyZPIXRTMGUPWEQR-UHFFFAOYSA-N
XLogP6.39
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.03
LogP ≤ 56.39
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

1-(1-Benzothiophen-3-ylmethyl)-4-(2,3-dichlorophenyl)piperazine
CID 11280344
1-[(3-chloro-1-benzothiophen-2-yl)methyl]-6-fluoro-3,4-dihydro-2H-quinoline
CID 71115938
1-(1-Benzothien-2-ylmethyl)-4-(2-fluorophenyl)piperazine
CID 10042062
1-(1-Benzothiophen-7-yl)-4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazine
CID 10223940
1-[(5-Chloro-1-benzothien-3-yl)methyl]-4-(2-fluorophenyl)piperazine
CID 10451194
1-Butyl-4-(6-fluoro-1-benzothiophen-3-yl)piperazine
CID 22373383
1-(1-Benzothiophen-4-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine
CID 57022295
1-Benzyl-4-(6-fluoro-1-benzothiophen-3-yl)piperazine
CID 57722525
3-[4-(1-Benzothiophen-7-yl)piperazin-1-yl]propyl-bromo-phenyl-(trifluoromethyl)-lambda4-sulfane
CID 88095883
1-(1-Benzothiophen-7-yl)-4-[4-(4-fluoro-1-benzothiophen-3-yl)butyl]piperazine
CID 10928016
1-(1-Benzothiophen-3-ylmethyl)-4-(4-fluorophenyl)piperazine
CID 11290336
1-(1-Benzothiophen-3-ylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 11314880

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-7-yl)-4-[4-(2-chloro-4-fluorophenyl)sulfanylbutyl]piperazine?
The IUPAC name of 1-(1-benzothiophen-7-yl)-4-[4-(2-chloro-4-fluorophenyl)sulfanylbutyl]piperazine (CID 10181399) is 1-(1-benzothiophen-7-yl)-4-[4-(2-chloro-4-fluorophenyl)sulfanylbutyl]piperazine.
What is the SMILES notation for 1-(1-benzothiophen-7-yl)-4-[4-(2-chloro-4-fluorophenyl)sulfanylbutyl]piperazine?
The canonical SMILES for 1-(1-benzothiophen-7-yl)-4-[4-(2-chloro-4-fluorophenyl)sulfanylbutyl]piperazine is Fc1ccc(SCCCCN2CCN(c3cccc4ccsc34)CC2)c(Cl)c1.
What is the InChIKey of 1-(1-benzothiophen-7-yl)-4-[4-(2-chloro-4-fluorophenyl)sulfanylbutyl]piperazine?
The InChIKey is ZPIXRTMGUPWEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2S2/c23-19-16-18(24)6-7-21(19)27-14-2-1-9-25-10-12-26(13-11-25)20-5-3-4-17-8-15-28-22(17)20/h3-8,15-16H,1-2,9-14H2.
What are the key properties of 1-(1-benzothiophen-7-yl)-4-[4-(2-chloro-4-fluorophenyl)sulfanylbutyl]piperazine?
1-(1-benzothiophen-7-yl)-4-[4-(2-chloro-4-fluorophenyl)sulfanylbutyl]piperazine has a molecular weight of 435.03 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-7-yl)-4-[4-(2-chloro-4-fluorophenyl)sulfanylbutyl]piperazine is sourced from PubChem (CID 10181399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).