1-(5-fluoro-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone

C13H11FN2O2S — CID 43412149

IUPAC1-(5-fluoro-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone
SMILESCOc1ccc(F)cc1C(=O)CSc1ncccn1
InChIInChI=1S/C13H11FN2O2S/c1-18-12-4-3-9(14)7-10(12)11(17)8-19-13-15-5-2-6-16-13/h2-7H,8H2,1H3
InChIKeyHBQZXRCHMKDLTJ-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.60
Rot. Bonds5

About 1-(5-fluoro-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone

1-(5-fluoro-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 43412149) has the molecular formula C13H11FN2O2S and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-(5-fluoro-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(5-fluoro-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone
PubChem CID43412149
Molecular FormulaC13H11FN2O2S
Molecular Weight278.31 g/mol
Exact Mass278.05
IUPAC Name1-(5-fluoro-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone
SMILESCOc1ccc(F)cc1C(=O)CSc1ncccn1
InChIInChI=1S/C13H11FN2O2S/c1-18-12-4-3-9(14)7-10(12)11(17)8-19-13-15-5-2-6-16-13/h2-7H,8H2,1H3
InChIKeyHBQZXRCHMKDLTJ-UHFFFAOYSA-N
XLogP2.60
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(5-fluoro-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone 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 1-(5-fluoro-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-(5-fluoro-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone (CID 43412149) is 1-(5-fluoro-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(5-fluoro-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-(5-fluoro-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone is COc1ccc(F)cc1C(=O)CSc1ncccn1.
What is the InChIKey of 1-(5-fluoro-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is HBQZXRCHMKDLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2S/c1-18-12-4-3-9(14)7-10(12)11(17)8-19-13-15-5-2-6-16-13/h2-7H,8H2,1H3.
What are the key properties of 1-(5-fluoro-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone?
1-(5-fluoro-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 278.31 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 43412149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).