ethyl 3,3-dimethyl-2-methylsulfanyl-4H-quinoline-6-carboxylate

C15H19NO2S — CID 54364132

IUPACethyl 3,3-dimethyl-2-methylsulfanyl-4H-quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)CC(C)(C)C(SC)=N2
InChIInChI=1S/C15H19NO2S/c1-5-18-13(17)10-6-7-12-11(8-10)9-15(2,3)14(16-12)19-4/h6-8H,5,9H2,1-4H3
InChIKeyUOOOMYBZWOWWDI-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.84
Rot. Bonds2

About ethyl 3,3-dimethyl-2-methylsulfanyl-4H-quinoline-6-carboxylate

ethyl 3,3-dimethyl-2-methylsulfanyl-4H-quinoline-6-carboxylate (PubChem CID 54364132) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-methylsulfanyl-4H-quinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-methylsulfanyl-4H-quinoline-6-carboxylate
PubChem CID54364132
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Nameethyl 3,3-dimethyl-2-methylsulfanyl-4H-quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)CC(C)(C)C(SC)=N2
InChIInChI=1S/C15H19NO2S/c1-5-18-13(17)10-6-7-12-11(8-10)9-15(2,3)14(16-12)19-4/h6-8H,5,9H2,1-4H3
InChIKeyUOOOMYBZWOWWDI-UHFFFAOYSA-N
XLogP3.84
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3,3-dimethyl-2-methylsulfanyl-4H-quinoline-6-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

triethyl 1,3-dihydroindene-2,2,5-tricarboxylate
CID 10359519
ethyl 3-amino-2H-1,4-benzoxazine-7-carboxylate
CID 12873422
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
ethyl 4-amino-3-(1,3-dihydroisoindol-2-yl)benzoate
CID 82775125
ethyl 6-aminonaphthalene-2-carboxylate
CID 58111738
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 4-amino-3-(3-methylbutan-2-ylsulfanyl)benzoate
CID 107752951
ethyl 2-ethylquinoline-6-carboxylate
CID 142697026
ethyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate
CID 112663470
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-aminobenzoate
CID 2337
ethyl 4-amino-3-(2-methylsulfanylanilino)benzoate
CID 107645829

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-methylsulfanyl-4H-quinoline-6-carboxylate?
The IUPAC name of ethyl 3,3-dimethyl-2-methylsulfanyl-4H-quinoline-6-carboxylate (CID 54364132) is ethyl 3,3-dimethyl-2-methylsulfanyl-4H-quinoline-6-carboxylate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-methylsulfanyl-4H-quinoline-6-carboxylate?
The canonical SMILES for ethyl 3,3-dimethyl-2-methylsulfanyl-4H-quinoline-6-carboxylate is CCOC(=O)c1ccc2c(c1)CC(C)(C)C(SC)=N2.
What is the InChIKey of ethyl 3,3-dimethyl-2-methylsulfanyl-4H-quinoline-6-carboxylate?
The InChIKey is UOOOMYBZWOWWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-5-18-13(17)10-6-7-12-11(8-10)9-15(2,3)14(16-12)19-4/h6-8H,5,9H2,1-4H3.
What are the key properties of ethyl 3,3-dimethyl-2-methylsulfanyl-4H-quinoline-6-carboxylate?
ethyl 3,3-dimethyl-2-methylsulfanyl-4H-quinoline-6-carboxylate has a molecular weight of 277.39 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-methylsulfanyl-4H-quinoline-6-carboxylate is sourced from PubChem (CID 54364132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).