2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-quinoline

C21H16F3NO2S2 — CID 25172755

IUPAC2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-quinoline
SMILESCSc1cc(C2C=Cc3ccccc3N2S(=O)(=O)C(F)(F)F)c2cccccc1-2
InChIInChI=1S/C21H16F3NO2S2/c1-28-20-13-17(15-8-3-2-4-9-16(15)20)19-12-11-14-7-5-6-10-18(14)25(19)29(26,27)21(22,23)24/h2-13,19H,1H3
InChIKeyDNZQBURRCZVOJG-UHFFFAOYSA-N
MW435.49 g/mol
LogP5.94
Rot. Bonds3

About 2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-quinoline

2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-quinoline (PubChem CID 25172755) has the molecular formula C21H16F3NO2S2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-quinoline.

Molecular Properties

Compound Name2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-quinoline
PubChem CID25172755
Molecular FormulaC21H16F3NO2S2
Molecular Weight435.49 g/mol
Exact Mass435.06
IUPAC Name2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-quinoline
SMILESCSc1cc(C2C=Cc3ccccc3N2S(=O)(=O)C(F)(F)F)c2cccccc1-2
InChIInChI=1S/C21H16F3NO2S2/c1-28-20-13-17(15-8-3-2-4-9-16(15)20)19-12-11-14-7-5-6-10-18(14)25(19)29(26,27)21(22,23)24/h2-13,19H,1H3
InChIKeyDNZQBURRCZVOJG-UHFFFAOYSA-N
XLogP5.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-quinoline with MolForge

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

Launch Full Analysis

Related Compounds

2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-1,10-phenanthroline
CID 25172369
(2R)-2-(1H-indol-3-yl)-1-methylsulfonyl-2H-quinoline
CID 6962820
1-(4-methylphenyl)sulfonyl-2-phenyl-2H-quinoline
CID 10618601
2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline
CID 10685557
2,2-dimethyl-3-[(2R)-2-methyl-1-methylsulfonyl-2H-quinolin-3-yl]propanoic acid;ethane
CID 158104319
(2-methylsulfanylphenyl) trifluoromethanesulfonate
CID 71444001
6,7-dimethoxy-1-methylsulfonyl-2-phenyl-2H-quinoline
CID 101465786
1H-indene-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 158788540
1-(4-chlorophenyl)sulfonyl-2-[4-(dimethoxymethyl)phenyl]-2H-quinoline
CID 20613784
(2S)-2-[(2S)-1-methoxycarbonyl-2H-quinolin-2-yl]propanoic acid
CID 102476884
1-[(2R)-2-methyl-1-methylsulfonyl-2H-quinolin-3-yl]ethanone
CID 157401407
6,11-dihydroxy-8,9-bis(methylsulfanyl)tetracene-5,12-dione
CID 70940434

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-quinoline?
The IUPAC name of 2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-quinoline (CID 25172755) is 2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-quinoline.
What is the SMILES notation for 2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-quinoline?
The canonical SMILES for 2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-quinoline is CSc1cc(C2C=Cc3ccccc3N2S(=O)(=O)C(F)(F)F)c2cccccc1-2.
What is the InChIKey of 2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-quinoline?
The InChIKey is DNZQBURRCZVOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO2S2/c1-28-20-13-17(15-8-3-2-4-9-16(15)20)19-12-11-14-7-5-6-10-18(14)25(19)29(26,27)21(22,23)24/h2-13,19H,1H3.
What are the key properties of 2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-quinoline?
2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-quinoline has a molecular weight of 435.49 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylazulen-1-yl)-1-(trifluoromethylsulfonyl)-2H-quinoline is sourced from PubChem (CID 25172755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).