2-(1,1-diphenylethylsulfanyl)-1-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)ethanone

C25H25NO2S — CID 22448980

IUPAC2-(1,1-diphenylethylsulfanyl)-1-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCC(SCC(=O)N1CCCc2c(O)cccc21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25NO2S/c1-25(19-10-4-2-5-11-19,20-12-6-3-7-13-20)29-18-24(28)26-17-9-14-21-22(26)15-8-16-23(21)27/h2-8,10-13,15-16,27H,9,14,17-18H2,1H3
InChIKeyJJOUCQNJDKNZDU-UHFFFAOYSA-N
MW403.55 g/mol
LogP5.37
Rot. Bonds5

About 2-(1,1-diphenylethylsulfanyl)-1-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)ethanone

2-(1,1-diphenylethylsulfanyl)-1-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 22448980) has the molecular formula C25H25NO2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-(1,1-diphenylethylsulfanyl)-1-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,1-diphenylethylsulfanyl)-1-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID22448980
Molecular FormulaC25H25NO2S
Molecular Weight403.55 g/mol
Exact Mass403.16
IUPAC Name2-(1,1-diphenylethylsulfanyl)-1-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCC(SCC(=O)N1CCCc2c(O)cccc21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25NO2S/c1-25(19-10-4-2-5-11-19,20-12-6-3-7-13-20)29-18-24(28)26-17-9-14-21-22(26)15-8-16-23(21)27/h2-8,10-13,15-16,27H,9,14,17-18H2,1H3
InChIKeyJJOUCQNJDKNZDU-UHFFFAOYSA-N
XLogP5.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1,1-diphenylethylsulfanyl)-1-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-diphenylethylsulfanyl)-1-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-(1,1-diphenylethylsulfanyl)-1-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 22448980) is 2-(1,1-diphenylethylsulfanyl)-1-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-(1,1-diphenylethylsulfanyl)-1-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-(1,1-diphenylethylsulfanyl)-1-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)ethanone is CC(SCC(=O)N1CCCc2c(O)cccc21)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(1,1-diphenylethylsulfanyl)-1-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is JJOUCQNJDKNZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO2S/c1-25(19-10-4-2-5-11-19,20-12-6-3-7-13-20)29-18-24(28)26-17-9-14-21-22(26)15-8-16-23(21)27/h2-8,10-13,15-16,27H,9,14,17-18H2,1H3.
What are the key properties of 2-(1,1-diphenylethylsulfanyl)-1-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-(1,1-diphenylethylsulfanyl)-1-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 403.55 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-diphenylethylsulfanyl)-1-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 22448980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).