2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-7-ol

C20H21NO2S — CID 21182904

IUPAC2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-7-ol
SMILESOc1cccc2cc(-c3ccc(OCCN4CCCC4)cc3)sc12
InChIInChI=1S/C20H21NO2S/c22-18-5-3-4-16-14-19(24-20(16)18)15-6-8-17(9-7-15)23-13-12-21-10-1-2-11-21/h3-9,14,22H,1-2,10-13H2
InChIKeyJJFRHPCEKVSYIS-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.75
Rot. Bonds5

About 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-7-ol

2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-7-ol (PubChem CID 21182904) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-7-ol.

Molecular Properties

Compound Name2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-7-ol
PubChem CID21182904
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-7-ol
SMILESOc1cccc2cc(-c3ccc(OCCN4CCCC4)cc3)sc12
InChIInChI=1S/C20H21NO2S/c22-18-5-3-4-16-14-19(24-20(16)18)15-6-8-17(9-7-15)23-13-12-21-10-1-2-11-21/h3-9,14,22H,1-2,10-13H2
InChIKeyJJFRHPCEKVSYIS-UHFFFAOYSA-N
XLogP4.75
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tri(propan-2-yl)-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-yl]oxy]silane
CID 57258756
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
5-[4-(2-piperidin-1-ylethoxy)phenyl]dithiole-3-thione;hydrochloride
CID 46837995
5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazole-2,4-diamine
CID 121335035
3-(carbamoylamino)-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]thiophene-2-carboxamide
CID 10270770
2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine
CID 91805558
[4-(2-piperidin-1-ylethoxy)phenyl]-[3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]naphthalen-2-yl]methanone
CID 10840369
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;hydrochloride
CID 70272731
2-(2-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-5-ol
CID 53301526
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
2-[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1-benzothiophen-6-ol
CID 56976087

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-7-ol?
The IUPAC name of 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-7-ol (CID 21182904) is 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-7-ol.
What is the SMILES notation for 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-7-ol?
The canonical SMILES for 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-7-ol is Oc1cccc2cc(-c3ccc(OCCN4CCCC4)cc3)sc12.
What is the InChIKey of 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-7-ol?
The InChIKey is JJFRHPCEKVSYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c22-18-5-3-4-16-14-19(24-20(16)18)15-6-8-17(9-7-15)23-13-12-21-10-1-2-11-21/h3-9,14,22H,1-2,10-13H2.
What are the key properties of 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-7-ol?
2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-7-ol has a molecular weight of 339.46 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-7-ol is sourced from PubChem (CID 21182904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).