N-[2-(4-chlorophenyl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide

C25H22ClN3OS — CID 15990908

IUPACN-[2-(4-chlorophenyl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide
SMILESCSc1cccc(Nc2cc(C(=O)NCCc3ccc(Cl)cc3)c3ccccc3n2)c1
InChIInChI=1S/C25H22ClN3OS/c1-31-20-6-4-5-19(15-20)28-24-16-22(21-7-2-3-8-23(21)29-24)25(30)27-14-13-17-9-11-18(26)12-10-17/h2-12,15-16H,13-14H2,1H3,(H,27,30)(H,28,29)
InChIKeyMCUVBMONFUBRSE-UHFFFAOYSA-N
MW447.99 g/mol
LogP6.33
Rot. Bonds7

About N-[2-(4-chlorophenyl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide

N-[2-(4-chlorophenyl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide (PubChem CID 15990908) has the molecular formula C25H22ClN3OS and a molecular weight of 447.99 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide
PubChem CID15990908
Molecular FormulaC25H22ClN3OS
Molecular Weight447.99 g/mol
Exact Mass447.12
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide
SMILESCSc1cccc(Nc2cc(C(=O)NCCc3ccc(Cl)cc3)c3ccccc3n2)c1
InChIInChI=1S/C25H22ClN3OS/c1-31-20-6-4-5-19(15-20)28-24-16-22(21-7-2-3-8-23(21)29-24)25(30)27-14-13-17-9-11-18(26)12-10-17/h2-12,15-16H,13-14H2,1H3,(H,27,30)(H,28,29)
InChIKeyMCUVBMONFUBRSE-UHFFFAOYSA-N
XLogP6.33
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.99
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide (CID 15990908) is N-[2-(4-chlorophenyl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide is CSc1cccc(Nc2cc(C(=O)NCCc3ccc(Cl)cc3)c3ccccc3n2)c1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide?
The InChIKey is MCUVBMONFUBRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3OS/c1-31-20-6-4-5-19(15-20)28-24-16-22(21-7-2-3-8-23(21)29-24)25(30)27-14-13-17-9-11-18(26)12-10-17/h2-12,15-16H,13-14H2,1H3,(H,27,30)(H,28,29).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide has a molecular weight of 447.99 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-(3-methylsulfanylanilino)quinoline-4-carboxamide is sourced from PubChem (CID 15990908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).