3-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]phenoxy]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol

C27H26FNO4S — CID 56961799

IUPAC3-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]phenoxy]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol
SMILESOc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCC(F)CC3)cc2)cc1
InChIInChI=1S/C27H26FNO4S/c28-19-11-13-29(14-12-19)15-16-32-22-6-8-23(9-7-22)33-26-24-10-5-21(31)17-25(24)34-27(26)18-1-3-20(30)4-2-18/h1-10,17,19,30-31H,11-16H2
InChIKeyKSCBBOIVERYNOO-UHFFFAOYSA-N
MW479.57 g/mol
LogP6.58
Rot. Bonds7

About 3-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]phenoxy]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol

3-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]phenoxy]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol (PubChem CID 56961799) has the molecular formula C27H26FNO4S and a molecular weight of 479.57 g/mol. Its IUPAC name is 3-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]phenoxy]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol.

Molecular Properties

Compound Name3-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]phenoxy]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol
PubChem CID56961799
Molecular FormulaC27H26FNO4S
Molecular Weight479.57 g/mol
Exact Mass479.16
IUPAC Name3-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]phenoxy]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol
SMILESOc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCC(F)CC3)cc2)cc1
InChIInChI=1S/C27H26FNO4S/c28-19-11-13-29(14-12-19)15-16-32-22-6-8-23(9-7-22)33-26-24-10-5-21(31)17-25(24)34-27(26)18-1-3-20(30)4-2-18/h1-10,17,19,30-31H,11-16H2
InChIKeyKSCBBOIVERYNOO-UHFFFAOYSA-N
XLogP6.58
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253271
4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253223
2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxysulfanyl)phenoxy]-1-benzothiophen-6-ol;hydrochloride
CID 21253234
2-(4-bromophenyl)-3-[4-[2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]ethoxy]phenoxy]-1-benzothiophen-6-ol
CID 135261867
2-(4-hydroxyphenyl)-3-[4-(2-piperidin-2-ylethoxy)phenoxy]-1-benzothiophen-6-ol;hydrochloride
CID 70150776
2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;hydrochloride
CID 70272731
tert-butyl 4-[2-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazine-1-carboxylate
CID 140899173
4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-N-(2-methylpropyl)benzamide;hydrochloride
CID 131738497
2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]isoindole-1,3-dione
CID 170315785
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]methanone
CID 56976026
2-(4-hydroxyphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophen-6-ol
CID 15289231

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]phenoxy]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol?
The IUPAC name of 3-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]phenoxy]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol (CID 56961799) is 3-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]phenoxy]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol.
What is the SMILES notation for 3-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]phenoxy]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol?
The canonical SMILES for 3-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]phenoxy]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol is Oc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCC(F)CC3)cc2)cc1.
What is the InChIKey of 3-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]phenoxy]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol?
The InChIKey is KSCBBOIVERYNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO4S/c28-19-11-13-29(14-12-19)15-16-32-22-6-8-23(9-7-22)33-26-24-10-5-21(31)17-25(24)34-27(26)18-1-3-20(30)4-2-18/h1-10,17,19,30-31H,11-16H2.
What are the key properties of 3-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]phenoxy]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol?
3-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]phenoxy]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol has a molecular weight of 479.57 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]phenoxy]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol is sourced from PubChem (CID 56961799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).