2-[4-(1-benzothiophen-3-yl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetic acid

C26H25N3O3S — CID 118759264

IUPAC2-[4-(1-benzothiophen-3-yl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2csc3ccccc23)cc1CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H25N3O3S/c30-26(31)17-32-23-9-8-19(22-18-33-24-6-2-1-5-21(22)24)15-20(23)16-28-11-13-29(14-12-28)25-7-3-4-10-27-25/h1-10,15,18H,11-14,16-17H2,(H,30,31)
InChIKeyKSBLHLJMFDFPJI-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.75
Rot. Bonds7

About 2-[4-(1-benzothiophen-3-yl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetic acid

2-[4-(1-benzothiophen-3-yl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetic acid (PubChem CID 118759264) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-[4-(1-benzothiophen-3-yl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(1-benzothiophen-3-yl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetic acid
PubChem CID118759264
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name2-[4-(1-benzothiophen-3-yl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2csc3ccccc23)cc1CN1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H25N3O3S/c30-26(31)17-32-23-9-8-19(22-18-33-24-6-2-1-5-21(22)24)15-20(23)16-28-11-13-29(14-12-28)25-7-3-4-10-27-25/h1-10,15,18H,11-14,16-17H2,(H,30,31)
InChIKeyKSBLHLJMFDFPJI-UHFFFAOYSA-N
XLogP4.75
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(1-benzothiophen-3-yl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[2-(morpholin-4-ylmethyl)-4-pyridin-2-ylphenoxy]acetic acid
CID 135094466
2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 26326365
1-benzothiophen-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone;hydrochloride
CID 2933523
1-[(2-phenylphenyl)methyl]-4-pyridin-2-ylpiperazine
CID 44756170
ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate
CID 18403871
1-pyridin-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 791258
ethyl 2-[2-phenylmethoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetate;dihydrochloride
CID 18403870
methyl 2-(4-pyridin-2-ylpiperazin-1-yl)acetate
CID 6469766
5-phenyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2-oxazole
CID 8616101
2-(1-bromonaphthalen-2-yl)oxy-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 1300877
2-[2-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-4-pyridin-2-ylphenoxy]acetic acid
CID 135107854
N-[2-(4-methoxyphenyl)ethyl]-2-[2-[(4-phenylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenoxy]acetamide
CID 45181759

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzothiophen-3-yl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-(1-benzothiophen-3-yl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetic acid (CID 118759264) is 2-[4-(1-benzothiophen-3-yl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(1-benzothiophen-3-yl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-(1-benzothiophen-3-yl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetic acid is O=C(O)COc1ccc(-c2csc3ccccc23)cc1CN1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-[4-(1-benzothiophen-3-yl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetic acid?
The InChIKey is KSBLHLJMFDFPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c30-26(31)17-32-23-9-8-19(22-18-33-24-6-2-1-5-21(22)24)15-20(23)16-28-11-13-29(14-12-28)25-7-3-4-10-27-25/h1-10,15,18H,11-14,16-17H2,(H,30,31).
What are the key properties of 2-[4-(1-benzothiophen-3-yl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetic acid?
2-[4-(1-benzothiophen-3-yl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetic acid has a molecular weight of 459.57 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzothiophen-3-yl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]acetic acid is sourced from PubChem (CID 118759264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).