5-butyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one

C24H24F3N3OS — CID 137468444

IUPAC5-butyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one
SMILESCCCCC1C(=O)c2c(nc(-c3nc4ccccc4cc3SCC)n2C)C=C1C(F)(F)F
InChIInChI=1S/C24H24F3N3OS/c1-4-6-10-15-16(24(25,26)27)13-18-21(22(15)31)30(3)23(29-18)20-19(32-5-2)12-14-9-7-8-11-17(14)28-20/h7-9,11-13,15H,4-6,10H2,1-3H3
InChIKeyBAQHYSXEVVMJRV-UHFFFAOYSA-N
MW459.54 g/mol
LogP6.70
Rot. Bonds6

About 5-butyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one

5-butyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one (PubChem CID 137468444) has the molecular formula C24H24F3N3OS and a molecular weight of 459.54 g/mol. Its IUPAC name is 5-butyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one.

Molecular Properties

Compound Name5-butyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one
PubChem CID137468444
Molecular FormulaC24H24F3N3OS
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Name5-butyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one
SMILESCCCCC1C(=O)c2c(nc(-c3nc4ccccc4cc3SCC)n2C)C=C1C(F)(F)F
InChIInChI=1S/C24H24F3N3OS/c1-4-6-10-15-16(24(25,26)27)13-18-21(22(15)31)30(3)23(29-18)20-19(32-5-2)12-14-9-7-8-11-17(14)28-20/h7-9,11-13,15H,4-6,10H2,1-3H3
InChIKeyBAQHYSXEVVMJRV-UHFFFAOYSA-N
XLogP6.70
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-butyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one 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-Methyl-1-phenylthiochromeno[3,4-d]imidazol-4-one
CID 5038582
1-[2-(2-Ethylsulfanylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]-2,2,2-trifluoroethanone
CID 121266819
5-Ethyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 122537281
5-Ethyl-2-(3-ethylsulfonylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 122537284
5-Ethyl-2-[3-ethylsulfanyl-6-[4-(trifluoromethyl)phenyl]pyridin-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 135366222
5-Ethyl-2-(3-ethylsulfonyl-6-phenylpyridin-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 140936434
1-[2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-5-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]imidazol-4-yl]ethanone;propane
CID 145150589
2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one;propane
CID 145221431
2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one
CID 145221432
(5E)-2-[3-ethylsulfonyl-6-[4-(trifluoromethyl)phenyl]pyridin-2-yl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one
CID 148866629
5-Ethyl-2-[3-ethylsulfanyl-6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 155393186
(5E)-2-[3-ethylsulfonyl-6-[6-(trifluoromethyl)-2,3-dihydropyridin-3-yl]pyridin-2-yl]-3-methyl-5-propylidene-6-(trifluoromethyl)benzimidazol-4-one
CID 155393190

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one?
The IUPAC name of 5-butyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one (CID 137468444) is 5-butyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one.
What is the SMILES notation for 5-butyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one?
The canonical SMILES for 5-butyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one is CCCCC1C(=O)c2c(nc(-c3nc4ccccc4cc3SCC)n2C)C=C1C(F)(F)F.
What is the InChIKey of 5-butyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one?
The InChIKey is BAQHYSXEVVMJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3OS/c1-4-6-10-15-16(24(25,26)27)13-18-21(22(15)31)30(3)23(29-18)20-19(32-5-2)12-14-9-7-8-11-17(14)28-20/h7-9,11-13,15H,4-6,10H2,1-3H3.
What are the key properties of 5-butyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one?
5-butyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one has a molecular weight of 459.54 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(3-ethylsulfanylquinolin-2-yl)-3-methyl-6-(trifluoromethyl)-5H-benzimidazol-4-one is sourced from PubChem (CID 137468444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).