2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetic acid

C16H12N2O3S — CID 1491130

IUPAC2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2nccc(-c3cccs3)n2)cc1
InChIInChI=1S/C16H12N2O3S/c19-15(20)10-21-12-5-3-11(4-6-12)16-17-8-7-13(18-16)14-2-1-9-22-14/h1-9H,10H2,(H,19,20)
InChIKeyBHNJTAMBLQTEQJ-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.34
Rot. Bonds5

About 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetic acid

2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetic acid (PubChem CID 1491130) has the molecular formula C16H12N2O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetic acid
PubChem CID1491130
Molecular FormulaC16H12N2O3S
Molecular Weight312.35 g/mol
Exact Mass312.06
IUPAC Name2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2nccc(-c3cccs3)n2)cc1
InChIInChI=1S/C16H12N2O3S/c19-15(20)10-21-12-5-3-11(4-6-12)16-17-8-7-13(18-16)14-2-1-9-22-14/h1-9H,10H2,(H,19,20)
InChIKeyBHNJTAMBLQTEQJ-UHFFFAOYSA-N
XLogP3.34
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)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-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetic acid (CID 1491130) is 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetic acid is O=C(O)COc1ccc(-c2nccc(-c3cccs3)n2)cc1.
What is the InChIKey of 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetic acid?
The InChIKey is BHNJTAMBLQTEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3S/c19-15(20)10-21-12-5-3-11(4-6-12)16-17-8-7-13(18-16)14-2-1-9-22-14/h1-9H,10H2,(H,19,20).
What are the key properties of 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetic acid?
2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetic acid has a molecular weight of 312.35 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)phenoxy]acetic acid is sourced from PubChem (CID 1491130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).