2-[4-[3-hydroxy-3-(3-methyl-1-benzothiophen-2-yl)propyl]piperazin-1-yl]phenol

C22H26N2O2S — CID 11811048

IUPAC2-[4-[3-hydroxy-3-(3-methyl-1-benzothiophen-2-yl)propyl]piperazin-1-yl]phenol
SMILESCc1c(C(O)CCN2CCN(c3ccccc3O)CC2)sc2ccccc12
InChIInChI=1S/C22H26N2O2S/c1-16-17-6-2-5-9-21(17)27-22(16)20(26)10-11-23-12-14-24(15-13-23)18-7-3-4-8-19(18)25/h2-9,20,25-26H,10-15H2,1H3
InChIKeyYLGNCZMYHMPVMN-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.16
Rot. Bonds5

About 2-[4-[3-hydroxy-3-(3-methyl-1-benzothiophen-2-yl)propyl]piperazin-1-yl]phenol

2-[4-[3-hydroxy-3-(3-methyl-1-benzothiophen-2-yl)propyl]piperazin-1-yl]phenol (PubChem CID 11811048) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-[4-[3-hydroxy-3-(3-methyl-1-benzothiophen-2-yl)propyl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name2-[4-[3-hydroxy-3-(3-methyl-1-benzothiophen-2-yl)propyl]piperazin-1-yl]phenol
PubChem CID11811048
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name2-[4-[3-hydroxy-3-(3-methyl-1-benzothiophen-2-yl)propyl]piperazin-1-yl]phenol
SMILESCc1c(C(O)CCN2CCN(c3ccccc3O)CC2)sc2ccccc12
InChIInChI=1S/C22H26N2O2S/c1-16-17-6-2-5-9-21(17)27-22(16)20(26)10-11-23-12-14-24(15-13-23)18-7-3-4-8-19(18)25/h2-9,20,25-26H,10-15H2,1H3
InChIKeyYLGNCZMYHMPVMN-UHFFFAOYSA-N
XLogP4.16
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-hydroxy-3-(3-methyl-1-benzothiophen-2-yl)propyl]piperazin-1-yl]phenol?
The IUPAC name of 2-[4-[3-hydroxy-3-(3-methyl-1-benzothiophen-2-yl)propyl]piperazin-1-yl]phenol (CID 11811048) is 2-[4-[3-hydroxy-3-(3-methyl-1-benzothiophen-2-yl)propyl]piperazin-1-yl]phenol.
What is the SMILES notation for 2-[4-[3-hydroxy-3-(3-methyl-1-benzothiophen-2-yl)propyl]piperazin-1-yl]phenol?
The canonical SMILES for 2-[4-[3-hydroxy-3-(3-methyl-1-benzothiophen-2-yl)propyl]piperazin-1-yl]phenol is Cc1c(C(O)CCN2CCN(c3ccccc3O)CC2)sc2ccccc12.
What is the InChIKey of 2-[4-[3-hydroxy-3-(3-methyl-1-benzothiophen-2-yl)propyl]piperazin-1-yl]phenol?
The InChIKey is YLGNCZMYHMPVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-16-17-6-2-5-9-21(17)27-22(16)20(26)10-11-23-12-14-24(15-13-23)18-7-3-4-8-19(18)25/h2-9,20,25-26H,10-15H2,1H3.
What are the key properties of 2-[4-[3-hydroxy-3-(3-methyl-1-benzothiophen-2-yl)propyl]piperazin-1-yl]phenol?
2-[4-[3-hydroxy-3-(3-methyl-1-benzothiophen-2-yl)propyl]piperazin-1-yl]phenol has a molecular weight of 382.53 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-hydroxy-3-(3-methyl-1-benzothiophen-2-yl)propyl]piperazin-1-yl]phenol is sourced from PubChem (CID 11811048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).