ethyl 6-bromo-3-ethylsulfanylquinoline-2-carboxylate

C14H14BrNO2S — CID 121398046

IUPACethyl 6-bromo-3-ethylsulfanylquinoline-2-carboxylate
SMILESCCOC(=O)c1nc2ccc(Br)cc2cc1SCC
InChIInChI=1S/C14H14BrNO2S/c1-3-18-14(17)13-12(19-4-2)8-9-7-10(15)5-6-11(9)16-13/h5-8H,3-4H2,1-2H3
InChIKeyXHYDKZSLKXDUIW-UHFFFAOYSA-N
MW340.24 g/mol
LogP4.29
Rot. Bonds4

About ethyl 6-bromo-3-ethylsulfanylquinoline-2-carboxylate

ethyl 6-bromo-3-ethylsulfanylquinoline-2-carboxylate (PubChem CID 121398046) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is ethyl 6-bromo-3-ethylsulfanylquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-3-ethylsulfanylquinoline-2-carboxylate
PubChem CID121398046
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC Nameethyl 6-bromo-3-ethylsulfanylquinoline-2-carboxylate
SMILESCCOC(=O)c1nc2ccc(Br)cc2cc1SCC
InChIInChI=1S/C14H14BrNO2S/c1-3-18-14(17)13-12(19-4-2)8-9-7-10(15)5-6-11(9)16-13/h5-8H,3-4H2,1-2H3
InChIKeyXHYDKZSLKXDUIW-UHFFFAOYSA-N
XLogP4.29
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-bromo-3-ethylquinoline-2-carboxylate
CID 11551308
ethyl 3-amino-6-chloroquinoline-2-carboxylate;ethyl 6-chloro-3-ethylsulfanylquinoline-2-carboxylate
CID 159825970
ethyl 7-bromo-3-oxo-4H-quinoxaline-2-carboxylate
CID 18369213
diethyl 6-fluoroquinoline-2,3-dicarboxylate
CID 13351927
6-ethoxycarbonyl-5-ethylsulfanylpyridine-3-carboxylic acid
CID 122462154
ethyl 2-[6-bromo-2-(trifluoromethyl)quinolin-3-yl]acetate
CID 177016242
ethyl 3-(4-bromo-2-ethylsulfanylphenyl)-3-oxopropanoate
CID 168890072
ethyl 3,6-dibromopyridine-2-carboxylate
CID 46311333
ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
CID 169399200
ethyl 2-bromo-5-ethylsulfanylbenzoate
CID 91876306
ethyl 3-ethylsulfanyl-5-(methoxymethoxy)pyridine-2-carboxylate
CID 135319653
ethyl 6-bromo-4-oxo-3H-quinazoline-2-carboxylate
CID 135726667

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-3-ethylsulfanylquinoline-2-carboxylate?
The IUPAC name of ethyl 6-bromo-3-ethylsulfanylquinoline-2-carboxylate (CID 121398046) is ethyl 6-bromo-3-ethylsulfanylquinoline-2-carboxylate.
What is the SMILES notation for ethyl 6-bromo-3-ethylsulfanylquinoline-2-carboxylate?
The canonical SMILES for ethyl 6-bromo-3-ethylsulfanylquinoline-2-carboxylate is CCOC(=O)c1nc2ccc(Br)cc2cc1SCC.
What is the InChIKey of ethyl 6-bromo-3-ethylsulfanylquinoline-2-carboxylate?
The InChIKey is XHYDKZSLKXDUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c1-3-18-14(17)13-12(19-4-2)8-9-7-10(15)5-6-11(9)16-13/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 6-bromo-3-ethylsulfanylquinoline-2-carboxylate?
ethyl 6-bromo-3-ethylsulfanylquinoline-2-carboxylate has a molecular weight of 340.24 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-3-ethylsulfanylquinoline-2-carboxylate is sourced from PubChem (CID 121398046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).