2-(4-methylsulfonylphenoxy)-5-thiophen-2-ylpyrimidine

C15H12N2O3S2 — CID 3497208

IUPAC2-(4-methylsulfonylphenoxy)-5-thiophen-2-ylpyrimidine
SMILESCS(=O)(=O)c1ccc(Oc2ncc(-c3cccs3)cn2)cc1
InChIInChI=1S/C15H12N2O3S2/c1-22(18,19)13-6-4-12(5-7-13)20-15-16-9-11(10-17-15)14-3-2-8-21-14/h2-10H,1H3
InChIKeyJPBULSVEMNTLHN-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.40
Rot. Bonds4

About 2-(4-methylsulfonylphenoxy)-5-thiophen-2-ylpyrimidine

2-(4-methylsulfonylphenoxy)-5-thiophen-2-ylpyrimidine (PubChem CID 3497208) has the molecular formula C15H12N2O3S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenoxy)-5-thiophen-2-ylpyrimidine.

Molecular Properties

Compound Name2-(4-methylsulfonylphenoxy)-5-thiophen-2-ylpyrimidine
PubChem CID3497208
Molecular FormulaC15H12N2O3S2
Molecular Weight332.41 g/mol
Exact Mass332.03
IUPAC Name2-(4-methylsulfonylphenoxy)-5-thiophen-2-ylpyrimidine
SMILESCS(=O)(=O)c1ccc(Oc2ncc(-c3cccs3)cn2)cc1
InChIInChI=1S/C15H12N2O3S2/c1-22(18,19)13-6-4-12(5-7-13)20-15-16-9-11(10-17-15)14-3-2-8-21-14/h2-10H,1H3
InChIKeyJPBULSVEMNTLHN-UHFFFAOYSA-N
XLogP3.40
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenoxy)-5-thiophen-2-ylpyrimidine?
The IUPAC name of 2-(4-methylsulfonylphenoxy)-5-thiophen-2-ylpyrimidine (CID 3497208) is 2-(4-methylsulfonylphenoxy)-5-thiophen-2-ylpyrimidine.
What is the SMILES notation for 2-(4-methylsulfonylphenoxy)-5-thiophen-2-ylpyrimidine?
The canonical SMILES for 2-(4-methylsulfonylphenoxy)-5-thiophen-2-ylpyrimidine is CS(=O)(=O)c1ccc(Oc2ncc(-c3cccs3)cn2)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenoxy)-5-thiophen-2-ylpyrimidine?
The InChIKey is JPBULSVEMNTLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S2/c1-22(18,19)13-6-4-12(5-7-13)20-15-16-9-11(10-17-15)14-3-2-8-21-14/h2-10H,1H3.
What are the key properties of 2-(4-methylsulfonylphenoxy)-5-thiophen-2-ylpyrimidine?
2-(4-methylsulfonylphenoxy)-5-thiophen-2-ylpyrimidine has a molecular weight of 332.41 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenoxy)-5-thiophen-2-ylpyrimidine is sourced from PubChem (CID 3497208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).