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

C27H30ClNO3S — CID 22458863

IUPAC3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol;hydrochloride
SMILESCCN(CC)CCOc1ccc(Cc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1.Cl
InChIInChI=1S/C27H29NO3S.ClH/c1-3-28(4-2)15-16-31-23-12-5-19(6-13-23)17-25-24-14-11-22(30)18-26(24)32-27(25)20-7-9-21(29)10-8-20;/h5-14,18,29-30H,3-4,15-17H2,1-2H3;1H
InChIKeyJYAZVVBJKPXIHP-UHFFFAOYSA-N
MW484.06 g/mol
LogP6.71
Rot. Bonds9

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

3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol;hydrochloride (PubChem CID 22458863) has the molecular formula C27H30ClNO3S and a molecular weight of 484.06 g/mol. Its IUPAC name is 3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol;hydrochloride.

Molecular Properties

Compound Name3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol;hydrochloride
PubChem CID22458863
Molecular FormulaC27H30ClNO3S
Molecular Weight484.06 g/mol
Exact Mass483.16
IUPAC Name3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol;hydrochloride
SMILESCCN(CC)CCOc1ccc(Cc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1.Cl
InChIInChI=1S/C27H29NO3S.ClH/c1-3-28(4-2)15-16-31-23-12-5-19(6-13-23)17-25-24-14-11-22(30)18-26(24)32-27(25)20-7-9-21(29)10-8-20;/h5-14,18,29-30H,3-4,15-17H2,1-2H3;1H
InChIKeyJYAZVVBJKPXIHP-UHFFFAOYSA-N
XLogP6.71
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.06
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-hydroxyphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophen-6-ol
CID 15289231
1-[3-[4-[2-(diethylamino)ethoxy]benzoyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-yl]propane-1,2-dione
CID 19362928
5-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-6-(3-hydroxypropoxy)naphthalen-2-ol
CID 57388462
5-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-6-(4-hydroxyphenyl)naphthalen-2-ol;hydrochloride
CID 18675943
3-[[4-[3-(3-azaspiro[5.5]undecan-3-yl)propoxy]phenyl]methyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 101038137
4-[[6-(phenoxymethyl)-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol
CID 167181173
[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]methanone
CID 22753319
2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol
CID 70256018
2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1-benzothiophen-6-ol
CID 20673334
3-[[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 21182692
[4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
CID 15411886
3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid
CID 18318543

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol;hydrochloride?
The IUPAC name of 3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol;hydrochloride (CID 22458863) is 3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol;hydrochloride.
What is the SMILES notation for 3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol;hydrochloride?
The canonical SMILES for 3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol;hydrochloride is CCN(CC)CCOc1ccc(Cc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1.Cl.
What is the InChIKey of 3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol;hydrochloride?
The InChIKey is JYAZVVBJKPXIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3S.ClH/c1-3-28(4-2)15-16-31-23-12-5-19(6-13-23)17-25-24-14-11-22(30)18-26(24)32-27(25)20-7-9-21(29)10-8-20;/h5-14,18,29-30H,3-4,15-17H2,1-2H3;1H.
What are the key properties of 3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol;hydrochloride?
3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol;hydrochloride has a molecular weight of 484.06 g/mol, XLogP of 6.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol;hydrochloride is sourced from PubChem (CID 22458863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).