ethyl 4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carboxylate;hydrochloride

C23H26ClFN2O2S — CID 67619262

IUPACethyl 4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc2c(N3CCN(CCc4ccc(F)cc4)CC3)cccc2s1.Cl
InChIInChI=1S/C23H25FN2O2S.ClH/c1-2-28-23(27)22-16-19-20(4-3-5-21(19)29-22)26-14-12-25(13-15-26)11-10-17-6-8-18(24)9-7-17;/h3-9,16H,2,10-15H2,1H3;1H
InChIKeyAQDCCSAADXUYHE-UHFFFAOYSA-N
MW448.99 g/mol
LogP5.00
Rot. Bonds6

About ethyl 4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carboxylate;hydrochloride

ethyl 4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carboxylate;hydrochloride (PubChem CID 67619262) has the molecular formula C23H26ClFN2O2S and a molecular weight of 448.99 g/mol. Its IUPAC name is ethyl 4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carboxylate;hydrochloride
PubChem CID67619262
Molecular FormulaC23H26ClFN2O2S
Molecular Weight448.99 g/mol
Exact Mass448.14
IUPAC Nameethyl 4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc2c(N3CCN(CCc4ccc(F)cc4)CC3)cccc2s1.Cl
InChIInChI=1S/C23H25FN2O2S.ClH/c1-2-28-23(27)22-16-19-20(4-3-5-21(19)29-22)26-14-12-25(13-15-26)11-10-17-6-8-18(24)9-7-17;/h3-9,16H,2,10-15H2,1H3;1H
InChIKeyAQDCCSAADXUYHE-UHFFFAOYSA-N
XLogP5.00
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.99
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carboxylate;hydrochloride with MolForge

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Related Compounds

4-(4-propylpiperazin-1-yl)-1-benzothiophene-2-carboxylic acid
CID 57323023
[4-[4-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]methanamine;dihydrochloride
CID 19919596
ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724
diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196
ethyl 4-[4-[3-(1-benzothiophen-3-yl)-3-oxopropyl]piperazin-1-yl]-1H-indole-2-carboxylate
CID 150734821
(E)-3-[4-[4-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]prop-2-en-1-ol
CID 19919637
4-[2-(4-fluorophenyl)ethyl]-1-benzothiophene-2-carboxylic acid
CID 129160723
ethyl 2-(4-fluorophenyl)thieno[2,3-g][1,3]benzothiazole-7-carboxylate
CID 102526744
6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one
CID 10547091
ethyl 4-[2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]benzoate
CID 11989461
2-fluoro-3-[4-(2-phenylethyl)piperazin-1-yl]benzoic acid
CID 15289956
N-methyl-4-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-1-benzothiophene-2-carboxamide
CID 141457591

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carboxylate;hydrochloride (CID 67619262) is ethyl 4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carboxylate;hydrochloride is CCOC(=O)c1cc2c(N3CCN(CCc4ccc(F)cc4)CC3)cccc2s1.Cl.
What is the InChIKey of ethyl 4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carboxylate;hydrochloride?
The InChIKey is AQDCCSAADXUYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O2S.ClH/c1-2-28-23(27)22-16-19-20(4-3-5-21(19)29-22)26-14-12-25(13-15-26)11-10-17-6-8-18(24)9-7-17;/h3-9,16H,2,10-15H2,1H3;1H.
What are the key properties of ethyl 4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carboxylate;hydrochloride?
ethyl 4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carboxylate;hydrochloride has a molecular weight of 448.99 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carboxylate;hydrochloride is sourced from PubChem (CID 67619262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).