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

C24H25ClN2O3S — CID 22416868

IUPAC4-[3-[(7-chloroquinolin-2-yl)methylsulfanyl]anilino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1cccc(SCc2ccc3ccc(Cl)cc3n2)c1)C(=O)O
InChIInChI=1S/C24H25ClN2O3S/c1-3-24(4-2,23(29)30)14-22(28)27-18-6-5-7-20(13-18)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)
InChIKeyUADSTBHLKBSVPM-UHFFFAOYSA-N
MW457.00 g/mol
LogP6.40
Rot. Bonds9

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

4-[3-[(7-chloroquinolin-2-yl)methylsulfanyl]anilino]-2,2-diethyl-4-oxobutanoic acid (PubChem CID 22416868) has the molecular formula C24H25ClN2O3S and a molecular weight of 457.00 g/mol. Its IUPAC name is 4-[3-[(7-chloroquinolin-2-yl)methylsulfanyl]anilino]-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[(7-chloroquinolin-2-yl)methylsulfanyl]anilino]-2,2-diethyl-4-oxobutanoic acid
PubChem CID22416868
Molecular FormulaC24H25ClN2O3S
Molecular Weight457.00 g/mol
Exact Mass456.13
IUPAC Name4-[3-[(7-chloroquinolin-2-yl)methylsulfanyl]anilino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1cccc(SCc2ccc3ccc(Cl)cc3n2)c1)C(=O)O
InChIInChI=1S/C24H25ClN2O3S/c1-3-24(4-2,23(29)30)14-22(28)27-18-6-5-7-20(13-18)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)
InChIKeyUADSTBHLKBSVPM-UHFFFAOYSA-N
XLogP6.40
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.00
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 7755285
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CID 22416867
CID 22416867
CID 22416889
CID 22416889
CID 22416947
CID 22416947
CID 20867671
CID 20867671
CID 20867678
CID 20867678
CID 1244383
CID 1244383
CID 5323043
CID 5323043
CID 20867689
CID 20867689

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(7-chloroquinolin-2-yl)methylsulfanyl]anilino]-2,2-diethyl-4-oxobutanoic acid?
The IUPAC name of 4-[3-[(7-chloroquinolin-2-yl)methylsulfanyl]anilino]-2,2-diethyl-4-oxobutanoic acid (CID 22416868) is 4-[3-[(7-chloroquinolin-2-yl)methylsulfanyl]anilino]-2,2-diethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[(7-chloroquinolin-2-yl)methylsulfanyl]anilino]-2,2-diethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[(7-chloroquinolin-2-yl)methylsulfanyl]anilino]-2,2-diethyl-4-oxobutanoic acid is CCC(CC)(CC(=O)Nc1cccc(SCc2ccc3ccc(Cl)cc3n2)c1)C(=O)O.
What is the InChIKey of 4-[3-[(7-chloroquinolin-2-yl)methylsulfanyl]anilino]-2,2-diethyl-4-oxobutanoic acid?
The InChIKey is UADSTBHLKBSVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O3S/c1-3-24(4-2,23(29)30)14-22(28)27-18-6-5-7-20(13-18)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)methylsulfanyl]anilino]-2,2-diethyl-4-oxobutanoic acid?
4-[3-[(7-chloroquinolin-2-yl)methylsulfanyl]anilino]-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 457.00 g/mol, XLogP of 6.40, 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)methylsulfanyl]anilino]-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 22416868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).