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

C27H28ClNO3S — CID 70272731

IUPAC2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;hydrochloride
SMILESCl.Oc1ccc(-c2sc3cc(O)ccc3c2-c2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C27H27NO3S.ClH/c29-21-8-4-20(5-9-21)27-26(24-13-10-22(30)18-25(24)32-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28;/h4-13,18,29-30H,1-3,14-17H2;1H
InChIKeyPWAOIBONGWQWIP-UHFFFAOYSA-N
MW482.05 g/mol
LogP6.93
Rot. Bonds6

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

2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;hydrochloride (PubChem CID 70272731) has the molecular formula C27H28ClNO3S and a molecular weight of 482.05 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;hydrochloride.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;hydrochloride
PubChem CID70272731
Molecular FormulaC27H28ClNO3S
Molecular Weight482.05 g/mol
Exact Mass481.15
IUPAC Name2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;hydrochloride
SMILESCl.Oc1ccc(-c2sc3cc(O)ccc3c2-c2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C27H27NO3S.ClH/c29-21-8-4-20(5-9-21)27-26(24-13-10-22(30)18-25(24)32-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28;/h4-13,18,29-30H,1-3,14-17H2;1H
InChIKeyPWAOIBONGWQWIP-UHFFFAOYSA-N
XLogP6.93
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.05
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
bis[2-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 142717327
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;phosphoric acid
CID 87443248
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253223
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone phosphate
CID 56928528
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methanesulfonic acid
CID 87430017
2-(4-hydroxyphenyl)-3-[(piperidin-1-ylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol
CID 59900453
3-[(2-hydroxyethylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol
CID 59900451
2-(4-hydroxyphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophen-6-ol
CID 15289231
2-(2-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-5-ol
CID 53301526
4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253271

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;hydrochloride?
The IUPAC name of 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;hydrochloride (CID 70272731) is 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;hydrochloride.
What is the SMILES notation for 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;hydrochloride?
The canonical SMILES for 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;hydrochloride is Cl.Oc1ccc(-c2sc3cc(O)ccc3c2-c2ccc(OCCN3CCCCC3)cc2)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;hydrochloride?
The InChIKey is PWAOIBONGWQWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3S.ClH/c29-21-8-4-20(5-9-21)27-26(24-13-10-22(30)18-25(24)32-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28;/h4-13,18,29-30H,1-3,14-17H2;1H.
What are the key properties of 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;hydrochloride?
2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;hydrochloride has a molecular weight of 482.05 g/mol, XLogP of 6.93, 6 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]-1-benzothiophen-6-ol;hydrochloride is sourced from PubChem (CID 70272731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).