2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]acetic acid

C26H24O3S — CID 46890630

IUPAC2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]acetic acid
SMILESCCCCc1sc2ccccc2c1-c1ccc(-c2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C26H24O3S/c1-2-3-7-24-26(22-6-4-5-8-23(22)30-24)20-11-9-18(10-12-20)19-13-15-21(16-14-19)29-17-25(27)28/h4-6,8-16H,2-3,7,17H2,1H3,(H,27,28)
InChIKeySPUFCGGPWNIDCG-UHFFFAOYSA-N
MW416.54 g/mol
LogP7.04
Rot. Bonds8

About 2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]acetic acid

2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]acetic acid (PubChem CID 46890630) has the molecular formula C26H24O3S and a molecular weight of 416.54 g/mol. Its IUPAC name is 2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]acetic acid
PubChem CID46890630
Molecular FormulaC26H24O3S
Molecular Weight416.54 g/mol
Exact Mass416.14
IUPAC Name2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]acetic acid
SMILESCCCCc1sc2ccccc2c1-c1ccc(-c2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C26H24O3S/c1-2-3-7-24-26(22-6-4-5-8-23(22)30-24)20-11-9-18(10-12-20)19-13-15-21(16-14-19)29-17-25(27)28/h4-6,8-16H,2-3,7,17H2,1H3,(H,27,28)
InChIKeySPUFCGGPWNIDCG-UHFFFAOYSA-N
XLogP7.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]acetic acid (CID 46890630) is 2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]acetic acid is CCCCc1sc2ccccc2c1-c1ccc(-c2ccc(OCC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]acetic acid?
The InChIKey is SPUFCGGPWNIDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O3S/c1-2-3-7-24-26(22-6-4-5-8-23(22)30-24)20-11-9-18(10-12-20)19-13-15-21(16-14-19)29-17-25(27)28/h4-6,8-16H,2-3,7,17H2,1H3,(H,27,28).
What are the key properties of 2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]acetic acid?
2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]acetic acid has a molecular weight of 416.54 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-butyl-1-benzothiophen-3-yl)phenyl]phenoxy]acetic acid is sourced from PubChem (CID 46890630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).