methyl 7-chloro-3-methyl-6-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate

C20H15ClF3NO2S — CID 67384097

IUPACmethyl 7-chloro-3-methyl-6-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
SMILESCOC(=O)c1c(C)c(-c2cccc(C(F)(F)F)c2)nc2cc(Cl)c(SC)cc12
InChIInChI=1S/C20H15ClF3NO2S/c1-10-17(19(26)27-2)13-8-16(28-3)14(21)9-15(13)25-18(10)11-5-4-6-12(7-11)20(22,23)24/h4-9H,1-3H3
InChIKeyCPCCAODFSHMBIN-UHFFFAOYSA-N
MW425.86 g/mol
LogP6.39
Rot. Bonds3

About methyl 7-chloro-3-methyl-6-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate

methyl 7-chloro-3-methyl-6-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate (PubChem CID 67384097) has the molecular formula C20H15ClF3NO2S and a molecular weight of 425.86 g/mol. Its IUPAC name is methyl 7-chloro-3-methyl-6-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-3-methyl-6-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
PubChem CID67384097
Molecular FormulaC20H15ClF3NO2S
Molecular Weight425.86 g/mol
Exact Mass425.05
IUPAC Namemethyl 7-chloro-3-methyl-6-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
SMILESCOC(=O)c1c(C)c(-c2cccc(C(F)(F)F)c2)nc2cc(Cl)c(SC)cc12
InChIInChI=1S/C20H15ClF3NO2S/c1-10-17(19(26)27-2)13-8-16(28-3)14(21)9-15(13)25-18(10)11-5-4-6-12(7-11)20(22,23)24/h4-9H,1-3H3
InChIKeyCPCCAODFSHMBIN-UHFFFAOYSA-N
XLogP6.39
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.86
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 7-chloro-3-methyl-6-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate 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

methyl 3,6-dimethyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 71203264
methyl 6-fluoro-3-methyl-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 67383981
methyl 6-bromo-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 67384067
6-chloro-7-methoxy-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 67383887
methyl 3-methyl-7-propoxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 67384427
methyl 5-chloro-6-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134635513
methyl 7-chloro-6-fluoro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 67383576
methyl 2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 69039624
3-methyl-6-sulfo-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 87379849
methyl 5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 131871458
methyl 2,3,5,6-tetrafluoro-4-[3-(trifluoromethyl)phenyl]benzoate
CID 118820898
methyl 2-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]benzoate
CID 134622903

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-3-methyl-6-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The IUPAC name of methyl 7-chloro-3-methyl-6-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate (CID 67384097) is methyl 7-chloro-3-methyl-6-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate.
What is the SMILES notation for methyl 7-chloro-3-methyl-6-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The canonical SMILES for methyl 7-chloro-3-methyl-6-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate is COC(=O)c1c(C)c(-c2cccc(C(F)(F)F)c2)nc2cc(Cl)c(SC)cc12.
What is the InChIKey of methyl 7-chloro-3-methyl-6-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The InChIKey is CPCCAODFSHMBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3NO2S/c1-10-17(19(26)27-2)13-8-16(28-3)14(21)9-15(13)25-18(10)11-5-4-6-12(7-11)20(22,23)24/h4-9H,1-3H3.
What are the key properties of methyl 7-chloro-3-methyl-6-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
methyl 7-chloro-3-methyl-6-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate has a molecular weight of 425.86 g/mol, XLogP of 6.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-3-methyl-6-methylsulfanyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 67384097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).