2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol

C33H38N2O3S — CID 70256018

IUPAC2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol
SMILESOc1ccc2c(Cc3ccc(OCCN4CCCC4)cc3)c(-c3ccc(OCCC4CCCN4)cc3)sc2c1
InChIInChI=1S/C33H38N2O3S/c36-27-9-14-30-31(22-24-5-10-28(11-6-24)38-21-19-35-17-1-2-18-35)33(39-32(30)23-27)25-7-12-29(13-8-25)37-20-15-26-4-3-16-34-26/h5-14,23,26,34,36H,1-4,15-22H2
InChIKeyLYRHPYRHXSUABN-UHFFFAOYSA-N
MW542.75 g/mol
LogP6.86
Rot. Bonds11

About 2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol

2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol (PubChem CID 70256018) has the molecular formula C33H38N2O3S and a molecular weight of 542.75 g/mol. Its IUPAC name is 2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol.

Molecular Properties

Compound Name2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol
PubChem CID70256018
Molecular FormulaC33H38N2O3S
Molecular Weight542.75 g/mol
Exact Mass542.26
IUPAC Name2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol
SMILESOc1ccc2c(Cc3ccc(OCCN4CCCC4)cc3)c(-c3ccc(OCCC4CCCN4)cc3)sc2c1
InChIInChI=1S/C33H38N2O3S/c36-27-9-14-30-31(22-24-5-10-28(11-6-24)38-21-19-35-17-1-2-18-35)33(39-32(30)23-27)25-7-12-29(13-8-25)37-20-15-26-4-3-16-34-26/h5-14,23,26,34,36H,1-4,15-22H2
InChIKeyLYRHPYRHXSUABN-UHFFFAOYSA-N
XLogP6.86
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.75
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-hydroxyphenyl)-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]-1-benzothiophen-6-ol
CID 15289231
3-[[4-(cyclopentylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;oxalic acid
CID 18318543
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
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
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
4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol
CID 18318461
3-[[4-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methylphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 21183008
3-[[4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-methylphenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 18397508
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol?
The IUPAC name of 2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol (CID 70256018) is 2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol.
What is the SMILES notation for 2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol?
The canonical SMILES for 2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol is Oc1ccc2c(Cc3ccc(OCCN4CCCC4)cc3)c(-c3ccc(OCCC4CCCN4)cc3)sc2c1.
What is the InChIKey of 2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol?
The InChIKey is LYRHPYRHXSUABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O3S/c36-27-9-14-30-31(22-24-5-10-28(11-6-24)38-21-19-35-17-1-2-18-35)33(39-32(30)23-27)25-7-12-29(13-8-25)37-20-15-26-4-3-16-34-26/h5-14,23,26,34,36H,1-4,15-22H2.
What are the key properties of 2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol?
2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol has a molecular weight of 542.75 g/mol, XLogP of 6.86, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol is sourced from PubChem (CID 70256018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).