2-(4-hydroxyphenyl)-3-[4-(2-piperidin-2-ylethoxy)phenoxy]-1-benzothiophen-6-ol;hydrochloride

C27H28ClNO4S — CID 70150776

IUPAC2-(4-hydroxyphenyl)-3-[4-(2-piperidin-2-ylethoxy)phenoxy]-1-benzothiophen-6-ol;hydrochloride
SMILESCl.Oc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCC3CCCCN3)cc2)cc1
InChIInChI=1S/C27H27NO4S.ClH/c29-20-6-4-18(5-7-20)27-26(24-13-8-21(30)17-25(24)33-27)32-23-11-9-22(10-12-23)31-16-14-19-3-1-2-15-28-19;/h4-13,17,19,28-30H,1-3,14-16H2;1H
InChIKeyPXZBFGUJITTZKV-UHFFFAOYSA-N
MW498.04 g/mol
LogP7.10
Rot. Bonds7

About 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-2-ylethoxy)phenoxy]-1-benzothiophen-6-ol;hydrochloride

2-(4-hydroxyphenyl)-3-[4-(2-piperidin-2-ylethoxy)phenoxy]-1-benzothiophen-6-ol;hydrochloride (PubChem CID 70150776) has the molecular formula C27H28ClNO4S and a molecular weight of 498.04 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-2-ylethoxy)phenoxy]-1-benzothiophen-6-ol;hydrochloride.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-3-[4-(2-piperidin-2-ylethoxy)phenoxy]-1-benzothiophen-6-ol;hydrochloride
PubChem CID70150776
Molecular FormulaC27H28ClNO4S
Molecular Weight498.04 g/mol
Exact Mass497.14
IUPAC Name2-(4-hydroxyphenyl)-3-[4-(2-piperidin-2-ylethoxy)phenoxy]-1-benzothiophen-6-ol;hydrochloride
SMILESCl.Oc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCC3CCCCN3)cc2)cc1
InChIInChI=1S/C27H27NO4S.ClH/c29-20-6-4-18(5-7-20)27-26(24-13-8-21(30)17-25(24)33-27)32-23-11-9-22(10-12-23)31-16-14-19-3-1-2-15-28-19;/h4-13,17,19,28-30H,1-3,14-16H2;1H
InChIKeyPXZBFGUJITTZKV-UHFFFAOYSA-N
XLogP7.10
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.04
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]phenoxy]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol
CID 56961799
2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol
CID 70256018
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
(2S)-2-[2-(4-phenylphenoxy)ethyl]piperidine
CID 28749943
3-(4-hydroxyphenyl)-5-(2-pyrrolidin-2-ylethoxy)phenol
CID 173311390
2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;hydrochloride
CID 70272731
4-[[6-methyl-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenol
CID 59943699
(2R)-2-[2-(4-ethoxyphenoxy)ethyl]piperidine
CID 28749865
4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-N-(2-methylpropyl)benzamide;hydrochloride
CID 131738497
2-(4-bromophenyl)-3-[4-[2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]ethoxy]phenoxy]-1-benzothiophen-6-ol
CID 135261867

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-2-ylethoxy)phenoxy]-1-benzothiophen-6-ol;hydrochloride?
The IUPAC name of 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-2-ylethoxy)phenoxy]-1-benzothiophen-6-ol;hydrochloride (CID 70150776) is 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-2-ylethoxy)phenoxy]-1-benzothiophen-6-ol;hydrochloride.
What is the SMILES notation for 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-2-ylethoxy)phenoxy]-1-benzothiophen-6-ol;hydrochloride?
The canonical SMILES for 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-2-ylethoxy)phenoxy]-1-benzothiophen-6-ol;hydrochloride is Cl.Oc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCC3CCCCN3)cc2)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-2-ylethoxy)phenoxy]-1-benzothiophen-6-ol;hydrochloride?
The InChIKey is PXZBFGUJITTZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4S.ClH/c29-20-6-4-18(5-7-20)27-26(24-13-8-21(30)17-25(24)33-27)32-23-11-9-22(10-12-23)31-16-14-19-3-1-2-15-28-19;/h4-13,17,19,28-30H,1-3,14-16H2;1H.
What are the key properties of 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-2-ylethoxy)phenoxy]-1-benzothiophen-6-ol;hydrochloride?
2-(4-hydroxyphenyl)-3-[4-(2-piperidin-2-ylethoxy)phenoxy]-1-benzothiophen-6-ol;hydrochloride has a molecular weight of 498.04 g/mol, XLogP of 7.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-2-ylethoxy)phenoxy]-1-benzothiophen-6-ol;hydrochloride is sourced from PubChem (CID 70150776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).