2-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]phenol

C21H24N2O2S — CID 10619048

IUPAC2-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]phenol
SMILESOc1ccccc1N1CCN(CCC(O)c2csc3ccccc23)CC1
InChIInChI=1S/C21H24N2O2S/c24-19(17-15-26-21-8-4-1-5-16(17)21)9-10-22-11-13-23(14-12-22)18-6-2-3-7-20(18)25/h1-8,15,19,24-25H,9-14H2
InChIKeyABYMPOVMMYXTTE-UHFFFAOYSA-N
MW368.50 g/mol
LogP3.85
Rot. Bonds5

About 2-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]phenol

2-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]phenol (PubChem CID 10619048) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name2-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]phenol
PubChem CID10619048
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name2-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]phenol
SMILESOc1ccccc1N1CCN(CCC(O)c2csc3ccccc23)CC1
InChIInChI=1S/C21H24N2O2S/c24-19(17-15-26-21-8-4-1-5-16(17)21)9-10-22-11-13-23(14-12-22)18-6-2-3-7-20(18)25/h1-8,15,19,24-25H,9-14H2
InChIKeyABYMPOVMMYXTTE-UHFFFAOYSA-N
XLogP3.85
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]phenol?
The IUPAC name of 2-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]phenol (CID 10619048) is 2-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]phenol.
What is the SMILES notation for 2-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]phenol?
The canonical SMILES for 2-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]phenol is Oc1ccccc1N1CCN(CCC(O)c2csc3ccccc23)CC1.
What is the InChIKey of 2-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]phenol?
The InChIKey is ABYMPOVMMYXTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c24-19(17-15-26-21-8-4-1-5-16(17)21)9-10-22-11-13-23(14-12-22)18-6-2-3-7-20(18)25/h1-8,15,19,24-25H,9-14H2.
What are the key properties of 2-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]phenol?
2-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]phenol has a molecular weight of 368.50 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1-benzothiophen-3-yl)-3-hydroxypropyl]piperazin-1-yl]phenol is sourced from PubChem (CID 10619048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).