3-[4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]-3-fluorophenyl]propanoic acid

C19H20FNO3S — CID 74221763

IUPAC3-[4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]-3-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2cccnc2SC2CCC2)c(F)c1
InChIInChI=1S/C19H20FNO3S/c20-16-11-13(7-9-18(22)23)6-8-17(16)24-12-14-3-2-10-21-19(14)25-15-4-1-5-15/h2-3,6,8,10-11,15H,1,4-5,7,9,12H2,(H,22,23)
InChIKeyDVAGWCZPANGRMC-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.46
Rot. Bonds8

About 3-[4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]-3-fluorophenyl]propanoic acid

3-[4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]-3-fluorophenyl]propanoic acid (PubChem CID 74221763) has the molecular formula C19H20FNO3S and a molecular weight of 361.44 g/mol. Its IUPAC name is 3-[4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]-3-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]-3-fluorophenyl]propanoic acid
PubChem CID74221763
Molecular FormulaC19H20FNO3S
Molecular Weight361.44 g/mol
Exact Mass361.11
IUPAC Name3-[4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]-3-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2cccnc2SC2CCC2)c(F)c1
InChIInChI=1S/C19H20FNO3S/c20-16-11-13(7-9-18(22)23)6-8-17(16)24-12-14-3-2-10-21-19(14)25-15-4-1-5-15/h2-3,6,8,10-11,15H,1,4-5,7,9,12H2,(H,22,23)
InChIKeyDVAGWCZPANGRMC-UHFFFAOYSA-N
XLogP4.46
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]-3-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]-3-fluorophenyl]propanoic acid (CID 74221763) is 3-[4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]-3-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]-3-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]-3-fluorophenyl]propanoic acid is O=C(O)CCc1ccc(OCc2cccnc2SC2CCC2)c(F)c1.
What is the InChIKey of 3-[4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]-3-fluorophenyl]propanoic acid?
The InChIKey is DVAGWCZPANGRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3S/c20-16-11-13(7-9-18(22)23)6-8-17(16)24-12-14-3-2-10-21-19(14)25-15-4-1-5-15/h2-3,6,8,10-11,15H,1,4-5,7,9,12H2,(H,22,23).
What are the key properties of 3-[4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]-3-fluorophenyl]propanoic acid?
3-[4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]-3-fluorophenyl]propanoic acid has a molecular weight of 361.44 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-cyclobutylsulfanyl-3-pyridinyl)methoxy]-3-fluorophenyl]propanoic acid is sourced from PubChem (CID 74221763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).