[4-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone

C28H27NO4S — CID 10814352

IUPAC[4-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cccc(O)c12
InChIInChI=1S/C28H27NO4S/c30-21-11-7-20(8-12-21)28-26(25-23(31)5-4-6-24(25)34-28)27(32)19-9-13-22(14-10-19)33-18-17-29-15-2-1-3-16-29/h4-14,30-31H,1-3,15-18H2
InChIKeyNOAUIPGLJUIQCW-UHFFFAOYSA-N
MW473.59 g/mol
LogP6.08
Rot. Bonds7

About [4-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone

[4-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone (PubChem CID 10814352) has the molecular formula C28H27NO4S and a molecular weight of 473.59 g/mol. Its IUPAC name is [4-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
PubChem CID10814352
Molecular FormulaC28H27NO4S
Molecular Weight473.59 g/mol
Exact Mass473.17
IUPAC Name[4-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cccc(O)c12
InChIInChI=1S/C28H27NO4S/c30-21-11-7-20(8-12-21)28-26(25-23(31)5-4-6-24(25)34-28)27(32)19-9-13-22(14-10-19)33-18-17-29-15-2-1-3-16-29/h4-14,30-31H,1-3,15-18H2
InChIKeyNOAUIPGLJUIQCW-UHFFFAOYSA-N
XLogP6.08
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.59
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone with MolForge

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Related Compounds

Raloxifene
CID 5035
Raloxifene Hydrochloride
CID 54900
(6-Hydroxy-2-(4-hydroxyphenyl)benzo(b)thien-3-yl)(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)methanone
CID 104946
Dihydroraloxifene
CID 15788490
1-[2-(4-{[6-Hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]carbonyl}phenoxy)ethyl]piperidinium
CID 15940170
[2-(1-Naphthyl)-6-hydroxybenzothien-3-yl][4-[2-(1-piperdinyl)ethoxy]phenyl]methanone
CID 9806256
[2-(3-Fluoro-4-hydroxyphenyl)-6-hydroxybenzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone
CID 9935356
(6-Hydroxy-2-(4-hydroxycyclohexyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone
CID 9982581
2-(4-Hydroxyphenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol;hydrochloride
CID 10117566
[6-Hydroxy-2-(2-methylphenyl)-1-benzothien-3-yl]{4-[2-(1-piperidinyl)ethoxy]phenyl}methanone
CID 10648096
[2-(4-Chlorophenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10719917
[2-(3-Methyl-4-hydroxyphenyl)-6-hydroxybenzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone
CID 10791154

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The IUPAC name of [4-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone (CID 10814352) is [4-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone.
What is the SMILES notation for [4-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The canonical SMILES for [4-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone is O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cccc(O)c12.
What is the InChIKey of [4-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The InChIKey is NOAUIPGLJUIQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4S/c30-21-11-7-20(8-12-21)28-26(25-23(31)5-4-6-24(25)34-28)27(32)19-9-13-22(14-10-19)33-18-17-29-15-2-1-3-16-29/h4-14,30-31H,1-3,15-18H2.
What are the key properties of [4-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
[4-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone has a molecular weight of 473.59 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone is sourced from PubChem (CID 10814352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).