ethyl 4-fluoro-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate

C22H23FN2O3S — CID 9027675

IUPACethyl 4-fluoro-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CN1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C22H23FN2O3S/c1-2-28-22(27)21-17(20-18(23)4-3-5-19(20)29-21)14-24-10-12-25(13-11-24)15-6-8-16(26)9-7-15/h3-9,26H,2,10-14H2,1H3
InChIKeySVMWPUKIEZQNKY-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.24
Rot. Bonds5

About ethyl 4-fluoro-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate

ethyl 4-fluoro-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate (PubChem CID 9027675) has the molecular formula C22H23FN2O3S and a molecular weight of 414.50 g/mol. Its IUPAC name is ethyl 4-fluoro-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate
PubChem CID9027675
Molecular FormulaC22H23FN2O3S
Molecular Weight414.50 g/mol
Exact Mass414.14
IUPAC Nameethyl 4-fluoro-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CN1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C22H23FN2O3S/c1-2-28-22(27)21-17(20-18(23)4-3-5-19(20)29-21)14-24-10-12-25(13-11-24)15-6-8-16(26)9-7-15/h3-9,26H,2,10-14H2,1H3
InChIKeySVMWPUKIEZQNKY-UHFFFAOYSA-N
XLogP4.24
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-fluoro-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-fluoro-3-[[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate
CID 8994322
ethyl 4-fluoro-3-[(3-hydroxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylate
CID 17396022
ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7699515
ethyl 3-[(5-chlorothiophene-2-carbonyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7702053
ethyl 4-fluoro-3-[(3-methoxybenzoyl)oxymethyl]-1-benzothiophene-2-carboxylate
CID 7697984
(2-ethoxycarbonyl-4-fluoro-1-benzothiophen-3-yl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 33275841
ethyl 4-fluoro-3-[[4-(4-fluorophenyl)-4-oxobutanoyl]oxymethyl]-1-benzothiophene-2-carboxylate
CID 18230020
ethyl 4-fluoro-3-[(4-methoxycarbonylphenoxy)methyl]-1-benzothiophene-2-carboxylate
CID 7698060
ethyl 4-fluoro-3-[(4-propanoylphenoxy)methyl]-1-benzothiophene-2-carboxylate
CID 7700414
ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 8736766
ethyl 3-[[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 18556188
ethyl 4-fluoro-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]-1-benzothiophene-2-carboxylate
CID 7700491

Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4-fluoro-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate (CID 9027675) is ethyl 4-fluoro-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-fluoro-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1CN1CCN(c2ccc(O)cc2)CC1.
What is the InChIKey of ethyl 4-fluoro-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate?
The InChIKey is SVMWPUKIEZQNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3S/c1-2-28-22(27)21-17(20-18(23)4-3-5-19(20)29-21)14-24-10-12-25(13-11-24)15-6-8-16(26)9-7-15/h3-9,26H,2,10-14H2,1H3.
What are the key properties of ethyl 4-fluoro-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate?
ethyl 4-fluoro-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate has a molecular weight of 414.50 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 9027675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).