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

C27H28ClNO4S2 — CID 21253234

IUPAC2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxysulfanyl)phenoxy]-1-benzothiophen-6-ol;hydrochloride
SMILESCl.Oc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(SOCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C27H27NO4S2.ClH/c29-20-6-4-19(5-7-20)27-26(24-13-8-21(30)18-25(24)33-27)32-22-9-11-23(12-10-22)34-31-17-16-28-14-2-1-3-15-28;/h4-13,18,29-30H,1-3,14-17H2;1H
InChIKeyLAOFZHJDJCGHPY-UHFFFAOYSA-N
MW530.11 g/mol
LogP7.70
Rot. Bonds8

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

2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxysulfanyl)phenoxy]-1-benzothiophen-6-ol;hydrochloride (PubChem CID 21253234) has the molecular formula C27H28ClNO4S2 and a molecular weight of 530.11 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxysulfanyl)phenoxy]-1-benzothiophen-6-ol;hydrochloride.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxysulfanyl)phenoxy]-1-benzothiophen-6-ol;hydrochloride
PubChem CID21253234
Molecular FormulaC27H28ClNO4S2
Molecular Weight530.11 g/mol
Exact Mass529.11
IUPAC Name2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxysulfanyl)phenoxy]-1-benzothiophen-6-ol;hydrochloride
SMILESCl.Oc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(SOCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C27H27NO4S2.ClH/c29-20-6-4-19(5-7-20)27-26(24-13-8-21(30)18-25(24)33-27)32-22-9-11-23(12-10-22)34-31-17-16-28-14-2-1-3-15-28;/h4-13,18,29-30H,1-3,14-17H2;1H
InChIKeyLAOFZHJDJCGHPY-UHFFFAOYSA-N
XLogP7.70
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.11
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]sulfanyloxyethyl]pyrrolidine
CID 21253265
4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253223
4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253271
3-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]phenoxy]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol
CID 56961799
2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;hydrochloride
CID 70272731
4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-N-(2-methylpropyl)benzamide;hydrochloride
CID 131738497
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
2-(4-hydroxyphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophen-6-ol
CID 15289231
4-[6-phenylsulfanyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]benzaldehyde
CID 143085048
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;phosphoric acid
CID 87443248
[4-[6-benzoyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenyl] benzoate;hydrochloride
CID 21253266

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxysulfanyl)phenoxy]-1-benzothiophen-6-ol;hydrochloride?
The IUPAC name of 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxysulfanyl)phenoxy]-1-benzothiophen-6-ol;hydrochloride (CID 21253234) is 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxysulfanyl)phenoxy]-1-benzothiophen-6-ol;hydrochloride.
What is the SMILES notation for 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxysulfanyl)phenoxy]-1-benzothiophen-6-ol;hydrochloride?
The canonical SMILES for 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxysulfanyl)phenoxy]-1-benzothiophen-6-ol;hydrochloride is Cl.Oc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(SOCCN3CCCCC3)cc2)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxysulfanyl)phenoxy]-1-benzothiophen-6-ol;hydrochloride?
The InChIKey is LAOFZHJDJCGHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4S2.ClH/c29-20-6-4-19(5-7-20)27-26(24-13-8-21(30)18-25(24)33-27)32-22-9-11-23(12-10-22)34-31-17-16-28-14-2-1-3-15-28;/h4-13,18,29-30H,1-3,14-17H2;1H.
What are the key properties of 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxysulfanyl)phenoxy]-1-benzothiophen-6-ol;hydrochloride?
2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxysulfanyl)phenoxy]-1-benzothiophen-6-ol;hydrochloride has a molecular weight of 530.11 g/mol, XLogP of 7.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxysulfanyl)phenoxy]-1-benzothiophen-6-ol;hydrochloride is sourced from PubChem (CID 21253234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).