2,2-diethyl-4-[3-[(6-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid

C24H25FN2O3S — CID 22416947

IUPAC2,2-diethyl-4-[3-[(6-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1cccc(SCc2ccc3cc(F)ccc3n2)c1)C(=O)O
InChIInChI=1S/C24H25FN2O3S/c1-3-24(4-2,23(29)30)14-22(28)27-18-6-5-7-20(13-18)31-15-19-10-8-16-12-17(25)9-11-21(16)26-19/h5-13H,3-4,14-15H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyZPKKHWPIFAJIHJ-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.89
Rot. Bonds9

About 2,2-diethyl-4-[3-[(6-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid

2,2-diethyl-4-[3-[(6-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid (PubChem CID 22416947) has the molecular formula C24H25FN2O3S and a molecular weight of 440.54 g/mol. Its IUPAC name is 2,2-diethyl-4-[3-[(6-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[3-[(6-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid
PubChem CID22416947
Molecular FormulaC24H25FN2O3S
Molecular Weight440.54 g/mol
Exact Mass440.16
IUPAC Name2,2-diethyl-4-[3-[(6-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1cccc(SCc2ccc3cc(F)ccc3n2)c1)C(=O)O
InChIInChI=1S/C24H25FN2O3S/c1-3-24(4-2,23(29)30)14-22(28)27-18-6-5-7-20(13-18)31-15-19-10-8-16-12-17(25)9-11-21(16)26-19/h5-13H,3-4,14-15H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyZPKKHWPIFAJIHJ-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-[(6-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-[3-[(6-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid (CID 22416947) is 2,2-diethyl-4-[3-[(6-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[3-[(6-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-[3-[(6-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid is CCC(CC)(CC(=O)Nc1cccc(SCc2ccc3cc(F)ccc3n2)c1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[3-[(6-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid?
The InChIKey is ZPKKHWPIFAJIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O3S/c1-3-24(4-2,23(29)30)14-22(28)27-18-6-5-7-20(13-18)31-15-19-10-8-16-12-17(25)9-11-21(16)26-19/h5-13H,3-4,14-15H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2,2-diethyl-4-[3-[(6-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid?
2,2-diethyl-4-[3-[(6-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-[(6-fluoroquinolin-2-yl)methylsulfanyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 22416947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).