2-(4-hydroxyphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophen-6-ol

C29H31NO3S — CID 15289231

IUPAC2-(4-hydroxyphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophen-6-ol
SMILESOc1ccc(-c2sc3cc(O)ccc3c2Cc2ccc(OCCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C29H31NO3S/c31-23-9-7-22(8-10-23)29-27(26-14-11-24(32)20-28(26)34-29)19-21-5-12-25(13-6-21)33-18-4-17-30-15-2-1-3-16-30/h5-14,20,31-32H,1-4,15-19H2
InChIKeyAPHMBTZMGPQJOT-UHFFFAOYSA-N
MW473.64 g/mol
LogP6.83
Rot. Bonds8

About 2-(4-hydroxyphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophen-6-ol

2-(4-hydroxyphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophen-6-ol (PubChem CID 15289231) has the molecular formula C29H31NO3S and a molecular weight of 473.64 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophen-6-ol.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophen-6-ol
PubChem CID15289231
Molecular FormulaC29H31NO3S
Molecular Weight473.64 g/mol
Exact Mass473.20
IUPAC Name2-(4-hydroxyphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophen-6-ol
SMILESOc1ccc(-c2sc3cc(O)ccc3c2Cc2ccc(OCCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C29H31NO3S/c31-23-9-7-22(8-10-23)29-27(26-14-11-24(32)20-28(26)34-29)19-21-5-12-25(13-6-21)33-18-4-17-30-15-2-1-3-16-30/h5-14,20,31-32H,1-4,15-19H2
InChIKeyAPHMBTZMGPQJOT-UHFFFAOYSA-N
XLogP6.83
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[3-(3-azaspiro[5.5]undecan-3-yl)propoxy]phenyl]methyl]-2-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 101038137
4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol
CID 18318461
3-[[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 21182692
2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]methyl]-1-benzothiophen-6-ol
CID 20673334
2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol
CID 70256018
3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid
CID 18318543
oxalic acid;3-[[4-[(1R,2R)-2-piperidin-1-ylcyclopentyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 158068805
2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;hydrochloride
CID 70272731
5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol
CID 21182683
1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine
CID 1635
3-[[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 10077902
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophen-6-ol?
The IUPAC name of 2-(4-hydroxyphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophen-6-ol (CID 15289231) is 2-(4-hydroxyphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophen-6-ol.
What is the SMILES notation for 2-(4-hydroxyphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophen-6-ol?
The canonical SMILES for 2-(4-hydroxyphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophen-6-ol is Oc1ccc(-c2sc3cc(O)ccc3c2Cc2ccc(OCCCN3CCCCC3)cc2)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophen-6-ol?
The InChIKey is APHMBTZMGPQJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO3S/c31-23-9-7-22(8-10-23)29-27(26-14-11-24(32)20-28(26)34-29)19-21-5-12-25(13-6-21)33-18-4-17-30-15-2-1-3-16-30/h5-14,20,31-32H,1-4,15-19H2.
What are the key properties of 2-(4-hydroxyphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophen-6-ol?
2-(4-hydroxyphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophen-6-ol has a molecular weight of 473.64 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophen-6-ol is sourced from PubChem (CID 15289231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).