2,2-diethyl-4-[3-[(8-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid

C24H25FN2O3S — CID 22416889

IUPAC2,2-diethyl-4-[3-[(8-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1cccc(SCc2ccc3cccc(F)c3n2)c1)C(=O)O
InChIInChI=1S/C24H25FN2O3S/c1-3-24(4-2,23(29)30)14-21(28)26-17-8-6-9-19(13-17)31-15-18-12-11-16-7-5-10-20(25)22(16)27-18/h5-13H,3-4,14-15H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyRCWYWRIBOWZBEB-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.89
Rot. Bonds9

About 2,2-diethyl-4-[3-[(8-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid

2,2-diethyl-4-[3-[(8-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid (PubChem CID 22416889) has the molecular formula C24H25FN2O3S and a molecular weight of 440.54 g/mol. Its IUPAC name is 2,2-diethyl-4-[3-[(8-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[3-[(8-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid
PubChem CID22416889
Molecular FormulaC24H25FN2O3S
Molecular Weight440.54 g/mol
Exact Mass440.16
IUPAC Name2,2-diethyl-4-[3-[(8-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1cccc(SCc2ccc3cccc(F)c3n2)c1)C(=O)O
InChIInChI=1S/C24H25FN2O3S/c1-3-24(4-2,23(29)30)14-21(28)26-17-8-6-9-19(13-17)31-15-18-12-11-16-7-5-10-20(25)22(16)27-18/h5-13H,3-4,14-15H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyRCWYWRIBOWZBEB-UHFFFAOYSA-N
XLogP5.89
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[3-[(8-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-[3-[(8-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid (CID 22416889) is 2,2-diethyl-4-[3-[(8-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[3-[(8-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-[3-[(8-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid is CCC(CC)(CC(=O)Nc1cccc(SCc2ccc3cccc(F)c3n2)c1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[3-[(8-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid?
The InChIKey is RCWYWRIBOWZBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O3S/c1-3-24(4-2,23(29)30)14-21(28)26-17-8-6-9-19(13-17)31-15-18-12-11-16-7-5-10-20(25)22(16)27-18/h5-13H,3-4,14-15H2,1-2H3,(H,26,28)(H,29,30).
What are the key properties of 2,2-diethyl-4-[3-[(8-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid?
2,2-diethyl-4-[3-[(8-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid has a molecular weight of 440.54 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[3-[(8-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 22416889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).