1-[3-(2-ethoxyphenoxy)-1-benzothiophen-2-yl]piperidine

C21H23NO2S — CID 67604939

IUPAC1-[3-(2-ethoxyphenoxy)-1-benzothiophen-2-yl]piperidine
SMILESCCOc1ccccc1Oc1c(N2CCCCC2)sc2ccccc12
InChIInChI=1S/C21H23NO2S/c1-2-23-17-11-5-6-12-18(17)24-20-16-10-4-7-13-19(16)25-21(20)22-14-8-3-9-15-22/h4-7,10-13H,2-3,8-9,14-15H2,1H3
InChIKeyPRFBONFUAADTKF-UHFFFAOYSA-N
MW353.49 g/mol
LogP6.08
Rot. Bonds5

About 1-[3-(2-ethoxyphenoxy)-1-benzothiophen-2-yl]piperidine

1-[3-(2-ethoxyphenoxy)-1-benzothiophen-2-yl]piperidine (PubChem CID 67604939) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 1-[3-(2-ethoxyphenoxy)-1-benzothiophen-2-yl]piperidine.

Molecular Properties

Compound Name1-[3-(2-ethoxyphenoxy)-1-benzothiophen-2-yl]piperidine
PubChem CID67604939
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC Name1-[3-(2-ethoxyphenoxy)-1-benzothiophen-2-yl]piperidine
SMILESCCOc1ccccc1Oc1c(N2CCCCC2)sc2ccccc12
InChIInChI=1S/C21H23NO2S/c1-2-23-17-11-5-6-12-18(17)24-20-16-10-4-7-13-19(16)25-21(20)22-14-8-3-9-15-22/h4-7,10-13H,2-3,8-9,14-15H2,1H3
InChIKeyPRFBONFUAADTKF-UHFFFAOYSA-N
XLogP6.08
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.49
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-ethoxyphenoxy)-1-benzothiophen-2-yl]piperidine?
The IUPAC name of 1-[3-(2-ethoxyphenoxy)-1-benzothiophen-2-yl]piperidine (CID 67604939) is 1-[3-(2-ethoxyphenoxy)-1-benzothiophen-2-yl]piperidine.
What is the SMILES notation for 1-[3-(2-ethoxyphenoxy)-1-benzothiophen-2-yl]piperidine?
The canonical SMILES for 1-[3-(2-ethoxyphenoxy)-1-benzothiophen-2-yl]piperidine is CCOc1ccccc1Oc1c(N2CCCCC2)sc2ccccc12.
What is the InChIKey of 1-[3-(2-ethoxyphenoxy)-1-benzothiophen-2-yl]piperidine?
The InChIKey is PRFBONFUAADTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S/c1-2-23-17-11-5-6-12-18(17)24-20-16-10-4-7-13-19(16)25-21(20)22-14-8-3-9-15-22/h4-7,10-13H,2-3,8-9,14-15H2,1H3.
What are the key properties of 1-[3-(2-ethoxyphenoxy)-1-benzothiophen-2-yl]piperidine?
1-[3-(2-ethoxyphenoxy)-1-benzothiophen-2-yl]piperidine has a molecular weight of 353.49 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-ethoxyphenoxy)-1-benzothiophen-2-yl]piperidine is sourced from PubChem (CID 67604939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).