ethyl 4-(2,4-dimethylphenyl)sulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate

C21H18F3NO2S — CID 2765896

IUPACethyl 4-(2,4-dimethylphenyl)sulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1Sc1ccc(C)cc1C
InChIInChI=1S/C21H18F3NO2S/c1-4-27-20(26)15-11-25-18-14(6-5-7-16(18)21(22,23)24)19(15)28-17-9-8-12(2)10-13(17)3/h5-11H,4H2,1-3H3
InChIKeyBMGZDHKZPXDXSP-UHFFFAOYSA-N
MW405.44 g/mol
LogP6.20
Rot. Bonds4

About ethyl 4-(2,4-dimethylphenyl)sulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate

ethyl 4-(2,4-dimethylphenyl)sulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 2765896) has the molecular formula C21H18F3NO2S and a molecular weight of 405.44 g/mol. Its IUPAC name is ethyl 4-(2,4-dimethylphenyl)sulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4-dimethylphenyl)sulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID2765896
Molecular FormulaC21H18F3NO2S
Molecular Weight405.44 g/mol
Exact Mass405.10
IUPAC Nameethyl 4-(2,4-dimethylphenyl)sulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1Sc1ccc(C)cc1C
InChIInChI=1S/C21H18F3NO2S/c1-4-27-20(26)15-11-25-18-14(6-5-7-16(18)21(22,23)24)19(15)28-17-9-8-12(2)10-13(17)3/h5-11H,4H2,1-3H3
InChIKeyBMGZDHKZPXDXSP-UHFFFAOYSA-N
XLogP6.20
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.44
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tazarotene
CID 5381
Ethyl 5,8-difluoro-4-(phenylthio)quinoline-3-carboxylate
CID 2801017
Ethyl 4-[benzyl(methyl)amino]-6-methylquinoline-3-carboxylate
CID 696527
Ethyl 4-morpholin-4-yl-8-(trifluoromethyl)quinoline-3-carboxylate
CID 1266136
Ethyl 4-[(4-fluorophenyl)sulfanyl]-6-methyl-3-quinolinecarboxylate
CID 1479948
Ethyl 4-{[2-(methoxycarbonyl)phenyl]sulfanyl}-6-methyl-3-quinolinecarboxylate
CID 1479949
Ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate
CID 18590609
Ethyl 6-(4-butylphenyl)quinoline-3-carboxylate
CID 168298910
Ethyl 6-(4-aminophenyl)quinoline-3-carboxylate
CID 168298969
Ethyl 6-phenylquinoline-3-carboxylate
CID 168299038
Ethyl 7-chloro-4-((4-chlorophenyl)sulfanyl)-6-fluoro-3-quinolinecarboxylate
CID 633872
3-Ethoxycarbonyl-5,8-difluoro-4-(3-trifluoromethylphenylmercapto)quinoline
CID 2801018

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dimethylphenyl)sulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(2,4-dimethylphenyl)sulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate (CID 2765896) is ethyl 4-(2,4-dimethylphenyl)sulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,4-dimethylphenyl)sulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(2,4-dimethylphenyl)sulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1Sc1ccc(C)cc1C.
What is the InChIKey of ethyl 4-(2,4-dimethylphenyl)sulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is BMGZDHKZPXDXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO2S/c1-4-27-20(26)15-11-25-18-14(6-5-7-16(18)21(22,23)24)19(15)28-17-9-8-12(2)10-13(17)3/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 4-(2,4-dimethylphenyl)sulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 4-(2,4-dimethylphenyl)sulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 405.44 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dimethylphenyl)sulfanyl-8-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 2765896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).