2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylacetic acid

C11H9N3O2S — CID 90989694

IUPAC2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylacetic acid
SMILESO=C(O)CSc1nccc(-c2cccnc2)n1
InChIInChI=1S/C11H9N3O2S/c15-10(16)7-17-11-13-5-3-9(14-11)8-2-1-4-12-6-8/h1-6H,7H2,(H,15,16)
InChIKeyFSFMHVNNWYNFFV-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.72
Rot. Bonds4

About 2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylacetic acid

2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylacetic acid (PubChem CID 90989694) has the molecular formula C11H9N3O2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylacetic acid
PubChem CID90989694
Molecular FormulaC11H9N3O2S
Molecular Weight247.28 g/mol
Exact Mass247.04
IUPAC Name2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylacetic acid
SMILESO=C(O)CSc1nccc(-c2cccnc2)n1
InChIInChI=1S/C11H9N3O2S/c15-10(16)7-17-11-13-5-3-9(14-11)8-2-1-4-12-6-8/h1-6H,7H2,(H,15,16)
InChIKeyFSFMHVNNWYNFFV-UHFFFAOYSA-N
XLogP1.72
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylacetic 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-pyridin-3-ylpyrimidin-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylacetic acid (CID 90989694) is 2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylacetic acid is O=C(O)CSc1nccc(-c2cccnc2)n1.
What is the InChIKey of 2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylacetic acid?
The InChIKey is FSFMHVNNWYNFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2S/c15-10(16)7-17-11-13-5-3-9(14-11)8-2-1-4-12-6-8/h1-6H,7H2,(H,15,16).
What are the key properties of 2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylacetic acid?
2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylacetic acid has a molecular weight of 247.28 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylacetic acid is sourced from PubChem (CID 90989694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).