3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid

C14H13NO2S — CID 60794909

IUPAC3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Sc1ccncc1
InChIInChI=1S/C14H13NO2S/c16-14(17)13(10-11-4-2-1-3-5-11)18-12-6-8-15-9-7-12/h1-9,13H,10H2,(H,16,17)
InChIKeyMGHQQFFFETWFRA-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.87
Rot. Bonds5

About 3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid

3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid (PubChem CID 60794909) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid
PubChem CID60794909
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)Sc1ccncc1
InChIInChI=1S/C14H13NO2S/c16-14(17)13(10-11-4-2-1-3-5-11)18-12-6-8-15-9-7-12/h1-9,13H,10H2,(H,16,17)
InChIKeyMGHQQFFFETWFRA-UHFFFAOYSA-N
XLogP2.87
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-phenyl-2-pyridin-4-ylsulfanylpropanoic 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
(2R)-3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 100530594
3-(4-ethylphenyl)-2-phenylsulfanylpropanoic acid
CID 133245239
(2R)-3-(4-iodophenyl)-2-phenylsulfanylpropanoic acid
CID 100536004
3-phenyl-2-phenylsulfanylpropanoate
CID 57371558
(2S)-3-(3-chlorophenyl)-2-phenylsulfanylpropanoic acid
CID 100534047
(2S)-3-(3-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100525281
3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245393
(2S)-2-methylsulfanyl-3-phenylpropanoic acid
CID 6426746
2-[(3-methyl-2-pyridinyl)sulfanyl]-3-phenylpropanoic acid
CID 62253887
2-(5-fluoropyrimidin-2-yl)sulfanyl-3-phenylpropanoic acid
CID 113432101
2-(4-chlorophenyl)sulfanyl-3-(4-phenoxyphenyl)propanoic acid
CID 133241111

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid?
The IUPAC name of 3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid (CID 60794909) is 3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid.
What is the SMILES notation for 3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid?
The canonical SMILES for 3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid is O=C(O)C(Cc1ccccc1)Sc1ccncc1.
What is the InChIKey of 3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid?
The InChIKey is MGHQQFFFETWFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c16-14(17)13(10-11-4-2-1-3-5-11)18-12-6-8-15-9-7-12/h1-9,13H,10H2,(H,16,17).
What are the key properties of 3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid?
3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid has a molecular weight of 259.33 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid is sourced from PubChem (CID 60794909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).