2-[5-(4-fluorophenyl)-2-methyl-6-(4-methylsulfanylphenyl)-3-pyridinyl]acetic acid

C21H18FNO2S — CID 54213920

IUPAC2-[5-(4-fluorophenyl)-2-methyl-6-(4-methylsulfanylphenyl)-3-pyridinyl]acetic acid
SMILESCSc1ccc(-c2nc(C)c(CC(=O)O)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H18FNO2S/c1-13-16(12-20(24)25)11-19(14-3-7-17(22)8-4-14)21(23-13)15-5-9-18(26-2)10-6-15/h3-11H,12H2,1-2H3,(H,24,25)
InChIKeyPXUVFRJSDNRXQN-UHFFFAOYSA-N
MW367.45 g/mol
LogP5.21
Rot. Bonds5

About 2-[5-(4-fluorophenyl)-2-methyl-6-(4-methylsulfanylphenyl)-3-pyridinyl]acetic acid

2-[5-(4-fluorophenyl)-2-methyl-6-(4-methylsulfanylphenyl)-3-pyridinyl]acetic acid (PubChem CID 54213920) has the molecular formula C21H18FNO2S and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-2-methyl-6-(4-methylsulfanylphenyl)-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-2-methyl-6-(4-methylsulfanylphenyl)-3-pyridinyl]acetic acid
PubChem CID54213920
Molecular FormulaC21H18FNO2S
Molecular Weight367.45 g/mol
Exact Mass367.10
IUPAC Name2-[5-(4-fluorophenyl)-2-methyl-6-(4-methylsulfanylphenyl)-3-pyridinyl]acetic acid
SMILESCSc1ccc(-c2nc(C)c(CC(=O)O)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H18FNO2S/c1-13-16(12-20(24)25)11-19(14-3-7-17(22)8-4-14)21(23-13)15-5-9-18(26-2)10-6-15/h3-11H,12H2,1-2H3,(H,24,25)
InChIKeyPXUVFRJSDNRXQN-UHFFFAOYSA-N
XLogP5.21
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-2-methyl-6-(4-methylsulfanylphenyl)-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-(4-fluorophenyl)-2-methyl-6-(4-methylsulfanylphenyl)-3-pyridinyl]acetic acid (CID 54213920) is 2-[5-(4-fluorophenyl)-2-methyl-6-(4-methylsulfanylphenyl)-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-2-methyl-6-(4-methylsulfanylphenyl)-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-(4-fluorophenyl)-2-methyl-6-(4-methylsulfanylphenyl)-3-pyridinyl]acetic acid is CSc1ccc(-c2nc(C)c(CC(=O)O)cc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-2-methyl-6-(4-methylsulfanylphenyl)-3-pyridinyl]acetic acid?
The InChIKey is PXUVFRJSDNRXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO2S/c1-13-16(12-20(24)25)11-19(14-3-7-17(22)8-4-14)21(23-13)15-5-9-18(26-2)10-6-15/h3-11H,12H2,1-2H3,(H,24,25).
What are the key properties of 2-[5-(4-fluorophenyl)-2-methyl-6-(4-methylsulfanylphenyl)-3-pyridinyl]acetic acid?
2-[5-(4-fluorophenyl)-2-methyl-6-(4-methylsulfanylphenyl)-3-pyridinyl]acetic acid has a molecular weight of 367.45 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-2-methyl-6-(4-methylsulfanylphenyl)-3-pyridinyl]acetic acid is sourced from PubChem (CID 54213920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).