2-ethylsulfanyl-2-[3-(4-fluorophenyl)-4-pyridin-3-ylphenyl]acetic acid

C21H18FNO2S — CID 25226064

IUPAC2-ethylsulfanyl-2-[3-(4-fluorophenyl)-4-pyridin-3-ylphenyl]acetic acid
SMILESCCSC(C(=O)O)c1ccc(-c2cccnc2)c(-c2ccc(F)cc2)c1
InChIInChI=1S/C21H18FNO2S/c1-2-26-20(21(24)25)15-7-10-18(16-4-3-11-23-13-16)19(12-15)14-5-8-17(22)9-6-14/h3-13,20H,2H2,1H3,(H,24,25)
InChIKeyJMPHODHKRJDDSE-UHFFFAOYSA-N
MW367.45 g/mol
LogP5.43
Rot. Bonds6

About 2-ethylsulfanyl-2-[3-(4-fluorophenyl)-4-pyridin-3-ylphenyl]acetic acid

2-ethylsulfanyl-2-[3-(4-fluorophenyl)-4-pyridin-3-ylphenyl]acetic acid (PubChem CID 25226064) has the molecular formula C21H18FNO2S and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-ethylsulfanyl-2-[3-(4-fluorophenyl)-4-pyridin-3-ylphenyl]acetic acid.

Molecular Properties

Compound Name2-ethylsulfanyl-2-[3-(4-fluorophenyl)-4-pyridin-3-ylphenyl]acetic acid
PubChem CID25226064
Molecular FormulaC21H18FNO2S
Molecular Weight367.45 g/mol
Exact Mass367.10
IUPAC Name2-ethylsulfanyl-2-[3-(4-fluorophenyl)-4-pyridin-3-ylphenyl]acetic acid
SMILESCCSC(C(=O)O)c1ccc(-c2cccnc2)c(-c2ccc(F)cc2)c1
InChIInChI=1S/C21H18FNO2S/c1-2-26-20(21(24)25)15-7-10-18(16-4-3-11-23-13-16)19(12-15)14-5-8-17(22)9-6-14/h3-13,20H,2H2,1H3,(H,24,25)
InChIKeyJMPHODHKRJDDSE-UHFFFAOYSA-N
XLogP5.43
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-2-[3-(4-fluorophenyl)-4-pyridin-3-ylphenyl]acetic acid?
The IUPAC name of 2-ethylsulfanyl-2-[3-(4-fluorophenyl)-4-pyridin-3-ylphenyl]acetic acid (CID 25226064) is 2-ethylsulfanyl-2-[3-(4-fluorophenyl)-4-pyridin-3-ylphenyl]acetic acid.
What is the SMILES notation for 2-ethylsulfanyl-2-[3-(4-fluorophenyl)-4-pyridin-3-ylphenyl]acetic acid?
The canonical SMILES for 2-ethylsulfanyl-2-[3-(4-fluorophenyl)-4-pyridin-3-ylphenyl]acetic acid is CCSC(C(=O)O)c1ccc(-c2cccnc2)c(-c2ccc(F)cc2)c1.
What is the InChIKey of 2-ethylsulfanyl-2-[3-(4-fluorophenyl)-4-pyridin-3-ylphenyl]acetic acid?
The InChIKey is JMPHODHKRJDDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO2S/c1-2-26-20(21(24)25)15-7-10-18(16-4-3-11-23-13-16)19(12-15)14-5-8-17(22)9-6-14/h3-13,20H,2H2,1H3,(H,24,25).
What are the key properties of 2-ethylsulfanyl-2-[3-(4-fluorophenyl)-4-pyridin-3-ylphenyl]acetic acid?
2-ethylsulfanyl-2-[3-(4-fluorophenyl)-4-pyridin-3-ylphenyl]acetic acid has a molecular weight of 367.45 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-2-[3-(4-fluorophenyl)-4-pyridin-3-ylphenyl]acetic acid is sourced from PubChem (CID 25226064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).