2-(5-fluoropyrimidin-2-yl)sulfanyl-3-phenylpropanoic acid

C13H11FN2O2S — CID 113432101

IUPAC2-(5-fluoropyrimidin-2-yl)sulfanyl-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Sc1ncc(F)cn1
InChIInChI=1S/C13H11FN2O2S/c14-10-7-15-13(16-8-10)19-11(12(17)18)6-9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,17,18)
InChIKeyMBNALUCOBJHXCF-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.40
Rot. Bonds5

About 2-(5-fluoropyrimidin-2-yl)sulfanyl-3-phenylpropanoic acid

2-(5-fluoropyrimidin-2-yl)sulfanyl-3-phenylpropanoic acid (PubChem CID 113432101) has the molecular formula C13H11FN2O2S and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-(5-fluoropyrimidin-2-yl)sulfanyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(5-fluoropyrimidin-2-yl)sulfanyl-3-phenylpropanoic acid
PubChem CID113432101
Molecular FormulaC13H11FN2O2S
Molecular Weight278.31 g/mol
Exact Mass278.05
IUPAC Name2-(5-fluoropyrimidin-2-yl)sulfanyl-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Sc1ncc(F)cn1
InChIInChI=1S/C13H11FN2O2S/c14-10-7-15-13(16-8-10)19-11(12(17)18)6-9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,17,18)
InChIKeyMBNALUCOBJHXCF-UHFFFAOYSA-N
XLogP2.40
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(5-fluoropyrimidin-2-yl)sulfanyl-3-phenylpropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-phenyl-2-pyrimidin-4-ylsulfanylpropanoic acid
CID 61252592
3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid
CID 60794909
2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
CID 105366565
3-phenyl-2-(6-propan-2-ylpyrimidin-4-yl)sulfanylpropanoic acid
CID 61239968
2-[(3-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
CID 62253887
(2S)-2-methylsulfanyl-3-phenylpropanoic acid
CID 6426746
2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
CID 114835509
2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-3-phenylpropanoic acid
CID 62859648
(2R)-3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 100530594
3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 133245239
2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid
CID 60922642
2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid
CID 16649578

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoropyrimidin-2-yl)sulfanyl-3-phenylpropanoic acid?
The IUPAC name of 2-(5-fluoropyrimidin-2-yl)sulfanyl-3-phenylpropanoic acid (CID 113432101) is 2-(5-fluoropyrimidin-2-yl)sulfanyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-(5-fluoropyrimidin-2-yl)sulfanyl-3-phenylpropanoic acid?
The canonical SMILES for 2-(5-fluoropyrimidin-2-yl)sulfanyl-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)Sc1ncc(F)cn1.
What is the InChIKey of 2-(5-fluoropyrimidin-2-yl)sulfanyl-3-phenylpropanoic acid?
The InChIKey is MBNALUCOBJHXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2S/c14-10-7-15-13(16-8-10)19-11(12(17)18)6-9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,17,18).
What are the key properties of 2-(5-fluoropyrimidin-2-yl)sulfanyl-3-phenylpropanoic acid?
2-(5-fluoropyrimidin-2-yl)sulfanyl-3-phenylpropanoic acid has a molecular weight of 278.31 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoropyrimidin-2-yl)sulfanyl-3-phenylpropanoic acid is sourced from PubChem (CID 113432101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).