ethyl 7-chloro-6-methylsulfanyl-4-oxo-1H-quinoline-3-carboxylate

C13H12ClNO3S — CID 12733849

IUPACethyl 7-chloro-6-methylsulfanyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(Cl)c(SC)cc2c1=O
InChIInChI=1S/C13H12ClNO3S/c1-3-18-13(17)8-6-15-10-5-9(14)11(19-2)4-7(10)12(8)16/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyFXRXAFUHXHICBD-UHFFFAOYSA-N
MW297.76 g/mol
LogP3.08
Rot. Bonds3

About ethyl 7-chloro-6-methylsulfanyl-4-oxo-1H-quinoline-3-carboxylate

ethyl 7-chloro-6-methylsulfanyl-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 12733849) has the molecular formula C13H12ClNO3S and a molecular weight of 297.76 g/mol. Its IUPAC name is ethyl 7-chloro-6-methylsulfanyl-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-6-methylsulfanyl-4-oxo-1H-quinoline-3-carboxylate
PubChem CID12733849
Molecular FormulaC13H12ClNO3S
Molecular Weight297.76 g/mol
Exact Mass297.02
IUPAC Nameethyl 7-chloro-6-methylsulfanyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2cc(Cl)c(SC)cc2c1=O
InChIInChI=1S/C13H12ClNO3S/c1-3-18-13(17)8-6-15-10-5-9(14)11(19-2)4-7(10)12(8)16/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyFXRXAFUHXHICBD-UHFFFAOYSA-N
XLogP3.08
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733854
ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate
CID 69349601
ethyl 7-chloro-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate
CID 1069432
ethyl 7-chloro-6-morpholin-2-yl-4-oxo-1H-quinoline-3-carboxylate
CID 174567558
ethyl 2-chloro-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate
CID 13217735
ethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate
CID 142164950
ethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 78358217
ethyl 6-[(2-chloro-4-fluorophenyl)methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 171485774
ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate;2,2,2-trifluoroacetic acid
CID 69349600
ethyl 6-[(6-chloro-4-oxo-1H-quinoline-3-carbonyl)amino]-4-oxo-1H-quinoline-3-carboxylate
CID 39850158
ethyl 6-bromo-8-chloro-4-oxo-1H-quinoline-3-carboxylate
CID 2797073
ethyl 4-methyl-2,6-dioxo-9H-pyrano[3,2-g]quinoline-7-carboxylate
CID 10851683

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-6-methylsulfanyl-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 7-chloro-6-methylsulfanyl-4-oxo-1H-quinoline-3-carboxylate (CID 12733849) is ethyl 7-chloro-6-methylsulfanyl-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-6-methylsulfanyl-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-6-methylsulfanyl-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2cc(Cl)c(SC)cc2c1=O.
What is the InChIKey of ethyl 7-chloro-6-methylsulfanyl-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is FXRXAFUHXHICBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3S/c1-3-18-13(17)8-6-15-10-5-9(14)11(19-2)4-7(10)12(8)16/h4-6H,3H2,1-2H3,(H,15,16).
What are the key properties of ethyl 7-chloro-6-methylsulfanyl-4-oxo-1H-quinoline-3-carboxylate?
ethyl 7-chloro-6-methylsulfanyl-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 297.76 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-6-methylsulfanyl-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 12733849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).