5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenyl]pentanoic acid

C21H24FNO2S — CID 121446976

IUPAC5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenyl]pentanoic acid
SMILESO=C(O)CCCCc1ccc(-c2cccnc2SC2CCCC2)cc1F
InChIInChI=1S/C21H24FNO2S/c22-19-14-16(12-11-15(19)6-1-4-10-20(24)25)18-9-5-13-23-21(18)26-17-7-2-3-8-17/h5,9,11-14,17H,1-4,6-8,10H2,(H,24,25)
InChIKeyZTSJGHPPRRJBET-UHFFFAOYSA-N
MW373.49 g/mol
LogP5.72
Rot. Bonds8

About 5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenyl]pentanoic acid

5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenyl]pentanoic acid (PubChem CID 121446976) has the molecular formula C21H24FNO2S and a molecular weight of 373.49 g/mol. Its IUPAC name is 5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenyl]pentanoic acid.

Molecular Properties

Compound Name5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenyl]pentanoic acid
PubChem CID121446976
Molecular FormulaC21H24FNO2S
Molecular Weight373.49 g/mol
Exact Mass373.15
IUPAC Name5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenyl]pentanoic acid
SMILESO=C(O)CCCCc1ccc(-c2cccnc2SC2CCCC2)cc1F
InChIInChI=1S/C21H24FNO2S/c22-19-14-16(12-11-15(19)6-1-4-10-20(24)25)18-9-5-13-23-21(18)26-17-7-2-3-8-17/h5,9,11-14,17H,1-4,6-8,10H2,(H,24,25)
InChIKeyZTSJGHPPRRJBET-UHFFFAOYSA-N
XLogP5.72
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.49
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Darbinurad
CID 118902135
3-[3-(2-Benzenesulfonyl-ethyl)-5-pyridin-3-ylmethyl-phenyl]-propionic acid
CID 10549479
3-[3-(3-Benzenesulfonyl-propyl)-5-pyridin-3-ylmethyl-phenyl]-propionic acid
CID 11796543
3-[4-(Pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride
CID 12882186
7-Pyridin-3-yl-7-thiophen-2-yl-hept-6-enoic acid
CID 13285833
(Z)-7-(3-pyridyl)-7-(2-thienyl)-6-heptenoic acid
CID 13285834
8-Phenyl-8-pyridin-3-yl-oct-7-enoic acid
CID 13417259
(E)-8-phenyl-8-pyridin-3-yloct-7-enoic acid
CID 13417260
12-Phenyl-12-pyridin-3-yl-dodec-11-enoic acid
CID 13417266
(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
CID 13417267
(Z)-7-Pyridin-3-yl-7-thiophen-3-yl-hept-6-enoic acid
CID 13417286
2,2-Dimethyl-7-pyridin-3-yl-7-thiophen-2-yl-hept-6-enoic acid
CID 13417295

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenyl]pentanoic acid?
The IUPAC name of 5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenyl]pentanoic acid (CID 121446976) is 5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenyl]pentanoic acid.
What is the SMILES notation for 5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenyl]pentanoic acid?
The canonical SMILES for 5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenyl]pentanoic acid is O=C(O)CCCCc1ccc(-c2cccnc2SC2CCCC2)cc1F.
What is the InChIKey of 5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenyl]pentanoic acid?
The InChIKey is ZTSJGHPPRRJBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO2S/c22-19-14-16(12-11-15(19)6-1-4-10-20(24)25)18-9-5-13-23-21(18)26-17-7-2-3-8-17/h5,9,11-14,17H,1-4,6-8,10H2,(H,24,25).
What are the key properties of 5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenyl]pentanoic acid?
5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenyl]pentanoic acid has a molecular weight of 373.49 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2-fluorophenyl]pentanoic acid is sourced from PubChem (CID 121446976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).