4-[3-[(7-chloroquinolin-2-yl)methylsulfinyl]anilino]-2,2-diethyl-4-oxobutanoic acid

C24H25ClN2O4S — CID 22416919

IUPAC4-[3-[(7-chloroquinolin-2-yl)methylsulfinyl]anilino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1cccc(S(=O)Cc2ccc3ccc(Cl)cc3n2)c1)C(=O)O
InChIInChI=1S/C24H25ClN2O4S/c1-3-24(4-2,23(29)30)14-22(28)27-18-6-5-7-20(13-18)32(31)15-19-11-9-16-8-10-17(25)12-21(16)26-19/h5-13H,3-4,14-15H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyGPYRCKJWCOGBQV-UHFFFAOYSA-N
MW472.99 g/mol
LogP5.42
Rot. Bonds9

About 4-[3-[(7-chloroquinolin-2-yl)methylsulfinyl]anilino]-2,2-diethyl-4-oxobutanoic acid

4-[3-[(7-chloroquinolin-2-yl)methylsulfinyl]anilino]-2,2-diethyl-4-oxobutanoic acid (PubChem CID 22416919) has the molecular formula C24H25ClN2O4S and a molecular weight of 472.99 g/mol. Its IUPAC name is 4-[3-[(7-chloroquinolin-2-yl)methylsulfinyl]anilino]-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[(7-chloroquinolin-2-yl)methylsulfinyl]anilino]-2,2-diethyl-4-oxobutanoic acid
PubChem CID22416919
Molecular FormulaC24H25ClN2O4S
Molecular Weight472.99 g/mol
Exact Mass472.12
IUPAC Name4-[3-[(7-chloroquinolin-2-yl)methylsulfinyl]anilino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1cccc(S(=O)Cc2ccc3ccc(Cl)cc3n2)c1)C(=O)O
InChIInChI=1S/C24H25ClN2O4S/c1-3-24(4-2,23(29)30)14-22(28)27-18-6-5-7-20(13-18)32(31)15-19-11-9-16-8-10-17(25)12-21(16)26-19/h5-13H,3-4,14-15H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyGPYRCKJWCOGBQV-UHFFFAOYSA-N
XLogP5.42
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.99
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(7-chloroquinolin-2-yl)methylsulfinyl]anilino]-2,2-diethyl-4-oxobutanoic acid?
The IUPAC name of 4-[3-[(7-chloroquinolin-2-yl)methylsulfinyl]anilino]-2,2-diethyl-4-oxobutanoic acid (CID 22416919) is 4-[3-[(7-chloroquinolin-2-yl)methylsulfinyl]anilino]-2,2-diethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[(7-chloroquinolin-2-yl)methylsulfinyl]anilino]-2,2-diethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[(7-chloroquinolin-2-yl)methylsulfinyl]anilino]-2,2-diethyl-4-oxobutanoic acid is CCC(CC)(CC(=O)Nc1cccc(S(=O)Cc2ccc3ccc(Cl)cc3n2)c1)C(=O)O.
What is the InChIKey of 4-[3-[(7-chloroquinolin-2-yl)methylsulfinyl]anilino]-2,2-diethyl-4-oxobutanoic acid?
The InChIKey is GPYRCKJWCOGBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O4S/c1-3-24(4-2,23(29)30)14-22(28)27-18-6-5-7-20(13-18)32(31)15-19-11-9-16-8-10-17(25)12-21(16)26-19/h5-13H,3-4,14-15H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 4-[3-[(7-chloroquinolin-2-yl)methylsulfinyl]anilino]-2,2-diethyl-4-oxobutanoic acid?
4-[3-[(7-chloroquinolin-2-yl)methylsulfinyl]anilino]-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 472.99 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(7-chloroquinolin-2-yl)methylsulfinyl]anilino]-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 22416919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).