2-(2-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-5-ol

C27H27NO3S — CID 53301526

IUPAC2-(2-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-5-ol
SMILESOc1ccc2sc(-c3ccccc3O)c(-c3ccc(OCCN4CCCCC4)cc3)c2c1
InChIInChI=1S/C27H27NO3S/c29-20-10-13-25-23(18-20)26(27(32-25)22-6-2-3-7-24(22)30)19-8-11-21(12-9-19)31-17-16-28-14-4-1-5-15-28/h2-3,6-13,18,29-30H,1,4-5,14-17H2
InChIKeyRZNIAKRFWKDGNV-UHFFFAOYSA-N
MW445.58 g/mol
LogP6.51
Rot. Bonds6

About 2-(2-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-5-ol

2-(2-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-5-ol (PubChem CID 53301526) has the molecular formula C27H27NO3S and a molecular weight of 445.58 g/mol. Its IUPAC name is 2-(2-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-5-ol.

Molecular Properties

Compound Name2-(2-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-5-ol
PubChem CID53301526
Molecular FormulaC27H27NO3S
Molecular Weight445.58 g/mol
Exact Mass445.17
IUPAC Name2-(2-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-5-ol
SMILESOc1ccc2sc(-c3ccccc3O)c(-c3ccc(OCCN4CCCCC4)cc3)c2c1
InChIInChI=1S/C27H27NO3S/c29-20-10-13-25-23(18-20)26(27(32-25)22-6-2-3-7-24(22)30)19-8-11-21(12-9-19)31-17-16-28-14-4-1-5-15-28/h2-3,6-13,18,29-30H,1,4-5,14-17H2
InChIKeyRZNIAKRFWKDGNV-UHFFFAOYSA-N
XLogP6.51
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;hydrochloride
CID 70272731
[2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 23294089
4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol
CID 18318461
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
bis[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone;oxalic acid
CID 157355885
6-phenyl-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol
CID 10296965
[2-(4-aminophenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 22462724
3-[[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 21182692
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;phosphoric acid
CID 87443248
bis[2-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 142717327
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21183030

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-5-ol?
The IUPAC name of 2-(2-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-5-ol (CID 53301526) is 2-(2-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-5-ol.
What is the SMILES notation for 2-(2-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-5-ol?
The canonical SMILES for 2-(2-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-5-ol is Oc1ccc2sc(-c3ccccc3O)c(-c3ccc(OCCN4CCCCC4)cc3)c2c1.
What is the InChIKey of 2-(2-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-5-ol?
The InChIKey is RZNIAKRFWKDGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3S/c29-20-10-13-25-23(18-20)26(27(32-25)22-6-2-3-7-24(22)30)19-8-11-21(12-9-19)31-17-16-28-14-4-1-5-15-28/h2-3,6-13,18,29-30H,1,4-5,14-17H2.
What are the key properties of 2-(2-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-5-ol?
2-(2-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-5-ol has a molecular weight of 445.58 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-5-ol is sourced from PubChem (CID 53301526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).