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

C28H30ClNO3S — CID 10117566

IUPAC2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol;hydrochloride
SMILESCl.Oc1ccc(-c2sc3cc(O)ccc3c2Cc2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C28H29NO3S.ClH/c30-22-8-6-21(7-9-22)28-26(25-13-10-23(31)19-27(25)33-28)18-20-4-11-24(12-5-20)32-17-16-29-14-2-1-3-15-29;/h4-13,19,30-31H,1-3,14-18H2;1H
InChIKeyRFGQOKFGIRDXSQ-UHFFFAOYSA-N
MW496.07 g/mol
LogP6.86
Rot. Bonds7

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

2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol;hydrochloride (PubChem CID 10117566) has the molecular formula C28H30ClNO3S and a molecular weight of 496.07 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol;hydrochloride.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol;hydrochloride
PubChem CID10117566
Molecular FormulaC28H30ClNO3S
Molecular Weight496.07 g/mol
Exact Mass495.16
IUPAC Name2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol;hydrochloride
SMILESCl.Oc1ccc(-c2sc3cc(O)ccc3c2Cc2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C28H29NO3S.ClH/c30-22-8-6-21(7-9-22)28-26(25-13-10-23(31)19-27(25)33-28)18-20-4-11-24(12-5-20)32-17-16-29-14-2-1-3-15-29;/h4-13,19,30-31H,1-3,14-18H2;1H
InChIKeyRFGQOKFGIRDXSQ-UHFFFAOYSA-N
XLogP6.86
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.07
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol;hydrochloride with MolForge

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Related Compounds

Raloxifene
CID 5035
Raloxifene Hydrochloride
CID 54900
Arzoxifene
CID 179337
(6-Hydroxy-2-(4-hydroxyphenyl)benzo(b)thien-3-yl)(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)methanone
CID 104946
2-(4-Hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]phenoxy}-1-benzothiophen-6-ol
CID 9935633
2-(4-Methanesulfonyl-phenyl)-3-[4-(2-piperidin-1-yl-ethoxy)-phenoxy]-benzo[b]thiophen-6-ol
CID 16719865
3-[4-(2-Pyrrolidin-1-yl-ethoxy)-benzyl]-2-4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-benzo[b]thiophene
CID 1635
2-Phenyl-3-{4-[2-(piperidin-1-yl)ethoxy]phenoxy}-1-benzothiophen-6-ol
CID 15429026
1-[2-(4-{[6-Hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]carbonyl}phenoxy)ethyl]piperidinium
CID 15940170
2-(4-Bromophenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]phenoxy}-1-benzothiophen-6-ol
CID 16720250
2-(4-Fluorophenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]phenoxy}-1-benzothiophen-6-ol
CID 23648275
[2-(1-Naphthyl)-6-hydroxybenzothien-3-yl][4-[2-(1-piperdinyl)ethoxy]phenyl]methanone
CID 9806256

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol;hydrochloride?
The IUPAC name of 2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol;hydrochloride (CID 10117566) is 2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol;hydrochloride.
What is the SMILES notation for 2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol;hydrochloride?
The canonical SMILES for 2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol;hydrochloride is Cl.Oc1ccc(-c2sc3cc(O)ccc3c2Cc2ccc(OCCN3CCCCC3)cc2)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol;hydrochloride?
The InChIKey is RFGQOKFGIRDXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3S.ClH/c30-22-8-6-21(7-9-22)28-26(25-13-10-23(31)19-27(25)33-28)18-20-4-11-24(12-5-20)32-17-16-29-14-2-1-3-15-29;/h4-13,19,30-31H,1-3,14-18H2;1H.
What are the key properties of 2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol;hydrochloride?
2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol;hydrochloride has a molecular weight of 496.07 g/mol, XLogP of 6.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol;hydrochloride is sourced from PubChem (CID 10117566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).