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

C29H29NO3S — CID 10648096

IUPAC[6-hydroxy-2-(2-methylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
SMILESCc1ccccc1-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C29H29NO3S/c1-20-7-3-4-8-24(20)29-27(25-14-11-22(31)19-26(25)34-29)28(32)21-9-12-23(13-10-21)33-18-17-30-15-5-2-6-16-30/h3-4,7-14,19,31H,2,5-6,15-18H2,1H3
InChIKeyGTPUHNJIMQQEMY-UHFFFAOYSA-N
MW471.62 g/mol
LogP6.68
Rot. Bonds7

About [6-hydroxy-2-(2-methylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone

[6-hydroxy-2-(2-methylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone (PubChem CID 10648096) has the molecular formula C29H29NO3S and a molecular weight of 471.62 g/mol. Its IUPAC name is [6-hydroxy-2-(2-methylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Name[6-hydroxy-2-(2-methylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
PubChem CID10648096
Molecular FormulaC29H29NO3S
Molecular Weight471.62 g/mol
Exact Mass471.19
IUPAC Name[6-hydroxy-2-(2-methylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
SMILESCc1ccccc1-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C29H29NO3S/c1-20-7-3-4-8-24(20)29-27(25-14-11-22(31)19-26(25)34-29)28(32)21-9-12-23(13-10-21)33-18-17-30-15-5-2-6-16-30/h3-4,7-14,19,31H,2,5-6,15-18H2,1H3
InChIKeyGTPUHNJIMQQEMY-UHFFFAOYSA-N
XLogP6.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [6-hydroxy-2-(2-methylphenyl)-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
[6-Hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethylsulfanyl)phenyl]methanone
CID 9848402
[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
[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 [6-hydroxy-2-(2-methylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The IUPAC name of [6-hydroxy-2-(2-methylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone (CID 10648096) is [6-hydroxy-2-(2-methylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone.
What is the SMILES notation for [6-hydroxy-2-(2-methylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The canonical SMILES for [6-hydroxy-2-(2-methylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone is Cc1ccccc1-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1.
What is the InChIKey of [6-hydroxy-2-(2-methylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The InChIKey is GTPUHNJIMQQEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3S/c1-20-7-3-4-8-24(20)29-27(25-14-11-22(31)19-26(25)34-29)28(32)21-9-12-23(13-10-21)33-18-17-30-15-5-2-6-16-30/h3-4,7-14,19,31H,2,5-6,15-18H2,1H3.
What are the key properties of [6-hydroxy-2-(2-methylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
[6-hydroxy-2-(2-methylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone has a molecular weight of 471.62 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-2-(2-methylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone is sourced from PubChem (CID 10648096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).