1-(1-benzothiophen-7-yl)-4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazine

C21H22ClFN2S2 — CID 10223940

IUPAC1-(1-benzothiophen-7-yl)-4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazine
SMILESFc1ccc(SCCCN2CCN(c3cccc4ccsc34)CC2)c(Cl)c1
InChIInChI=1S/C21H22ClFN2S2/c22-18-15-17(23)5-6-20(18)26-13-2-8-24-9-11-25(12-10-24)19-4-1-3-16-7-14-27-21(16)19/h1,3-7,14-15H,2,8-13H2
InChIKeyOBVWOWFKXINHBA-UHFFFAOYSA-N
MW421.01 g/mol
LogP6.00
Rot. Bonds6

About 1-(1-benzothiophen-7-yl)-4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazine

1-(1-benzothiophen-7-yl)-4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazine (PubChem CID 10223940) has the molecular formula C21H22ClFN2S2 and a molecular weight of 421.01 g/mol. Its IUPAC name is 1-(1-benzothiophen-7-yl)-4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazine.

Molecular Properties

Compound Name1-(1-benzothiophen-7-yl)-4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazine
PubChem CID10223940
Molecular FormulaC21H22ClFN2S2
Molecular Weight421.01 g/mol
Exact Mass420.09
IUPAC Name1-(1-benzothiophen-7-yl)-4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazine
SMILESFc1ccc(SCCCN2CCN(c3cccc4ccsc34)CC2)c(Cl)c1
InChIInChI=1S/C21H22ClFN2S2/c22-18-15-17(23)5-6-20(18)26-13-2-8-24-9-11-25(12-10-24)19-4-1-3-16-7-14-27-21(16)19/h1,3-7,14-15H,2,8-13H2
InChIKeyOBVWOWFKXINHBA-UHFFFAOYSA-N
XLogP6.00
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.01
LogP ≤ 56.00
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-[4-(2-chloro-4-fluorophenyl)sulfanylbutyl]piperazine
CID 10181399
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-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazine?
The IUPAC name of 1-(1-benzothiophen-7-yl)-4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazine (CID 10223940) is 1-(1-benzothiophen-7-yl)-4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazine.
What is the SMILES notation for 1-(1-benzothiophen-7-yl)-4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazine?
The canonical SMILES for 1-(1-benzothiophen-7-yl)-4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazine is Fc1ccc(SCCCN2CCN(c3cccc4ccsc34)CC2)c(Cl)c1.
What is the InChIKey of 1-(1-benzothiophen-7-yl)-4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazine?
The InChIKey is OBVWOWFKXINHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2S2/c22-18-15-17(23)5-6-20(18)26-13-2-8-24-9-11-25(12-10-24)19-4-1-3-16-7-14-27-21(16)19/h1,3-7,14-15H,2,8-13H2.
What are the key properties of 1-(1-benzothiophen-7-yl)-4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazine?
1-(1-benzothiophen-7-yl)-4-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazine has a molecular weight of 421.01 g/mol, XLogP of 6.00, 6 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-[3-(2-chloro-4-fluorophenyl)sulfanylpropyl]piperazine is sourced from PubChem (CID 10223940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).