4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride

C28H30ClNO4S — CID 21253223

IUPAC4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
SMILESCOc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(O)cc3)sc2c1.Cl
InChIInChI=1S/C28H29NO4S.ClH/c1-31-24-13-14-25-26(19-24)34-28(20-5-7-21(30)8-6-20)27(25)33-23-11-9-22(10-12-23)32-18-17-29-15-3-2-4-16-29;/h5-14,19,30H,2-4,15-18H2,1H3;1H
InChIKeySKWKULWJSLEXAO-UHFFFAOYSA-N
MW512.07 g/mol
LogP7.36
Rot. Bonds8

About 4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride

4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride (PubChem CID 21253223) has the molecular formula C28H30ClNO4S and a molecular weight of 512.07 g/mol. Its IUPAC name is 4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
PubChem CID21253223
Molecular FormulaC28H30ClNO4S
Molecular Weight512.07 g/mol
Exact Mass511.16
IUPAC Name4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
SMILESCOc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(O)cc3)sc2c1.Cl
InChIInChI=1S/C28H29NO4S.ClH/c1-31-24-13-14-25-26(19-24)34-28(20-5-7-21(30)8-6-20)27(25)33-23-11-9-22(10-12-23)32-18-17-29-15-3-2-4-16-29;/h5-14,19,30H,2-4,15-18H2,1H3;1H
InChIKeySKWKULWJSLEXAO-UHFFFAOYSA-N
XLogP7.36
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.07
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
CID 21253271
1-[2-[4-[(6-methoxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenoxy]ethyl]piperidine
CID 15429025
1-[2-[5-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]thiophen-3-yl]oxyethyl]piperidine
CID 70230871
2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;hydrochloride
CID 70272731
2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxysulfanyl)phenoxy]-1-benzothiophen-6-ol;hydrochloride
CID 21253234
3-[4-[2-(4-fluoropiperidin-1-yl)ethoxy]phenoxy]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol
CID 56961799
1-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]sulfanyloxyethyl]pyrrolidine
CID 21253265
4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-N-(2-methylpropyl)benzamide;hydrochloride
CID 131738497
[4-[6-benzoyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenyl] benzoate;hydrochloride
CID 21253266
tert-butyl 4-[2-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazine-1-carboxylate
CID 140899173
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 100980643

Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride?
The IUPAC name of 4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride (CID 21253223) is 4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride.
What is the SMILES notation for 4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride?
The canonical SMILES for 4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride is COc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(O)cc3)sc2c1.Cl.
What is the InChIKey of 4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride?
The InChIKey is SKWKULWJSLEXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4S.ClH/c1-31-24-13-14-25-26(19-24)34-28(20-5-7-21(30)8-6-20)27(25)33-23-11-9-22(10-12-23)32-18-17-29-15-3-2-4-16-29;/h5-14,19,30H,2-4,15-18H2,1H3;1H.
What are the key properties of 4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride?
4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride has a molecular weight of 512.07 g/mol, XLogP of 7.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride is sourced from PubChem (CID 21253223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).