ethyl 8-fluoro-6-(2-hydroxyethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate

C14H14FNO4S — CID 18698543

IUPACethyl 8-fluoro-6-(2-hydroxyethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(F)cc(SCCO)cc2c1=O
InChIInChI=1S/C14H14FNO4S/c1-2-20-14(19)10-7-16-12-9(13(10)18)5-8(6-11(12)15)21-4-3-17/h5-7,17H,2-4H2,1H3,(H,16,18)
InChIKeyZAESLNSOQAJAAU-UHFFFAOYSA-N
MW311.33 g/mol
LogP1.93
Rot. Bonds5

About ethyl 8-fluoro-6-(2-hydroxyethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate

ethyl 8-fluoro-6-(2-hydroxyethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 18698543) has the molecular formula C14H14FNO4S and a molecular weight of 311.33 g/mol. Its IUPAC name is ethyl 8-fluoro-6-(2-hydroxyethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-fluoro-6-(2-hydroxyethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate
PubChem CID18698543
Molecular FormulaC14H14FNO4S
Molecular Weight311.33 g/mol
Exact Mass311.06
IUPAC Nameethyl 8-fluoro-6-(2-hydroxyethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(F)cc(SCCO)cc2c1=O
InChIInChI=1S/C14H14FNO4S/c1-2-20-14(19)10-7-16-12-9(13(10)18)5-8(6-11(12)15)21-4-3-17/h5-7,17H,2-4H2,1H3,(H,16,18)
InChIKeyZAESLNSOQAJAAU-UHFFFAOYSA-N
XLogP1.93
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 8-fluoro-6-(2-hydroxyethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 8-fluoro-6-[(4-methoxyphenyl)methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 69129154
ethane;ethyl 8-(hydroxymethyl)-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 143454813
ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733854
ethyl 6-bromo-8-chloro-4-oxo-1H-quinoline-3-carboxylate
CID 2797073
ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate
CID 69349601
ethyl 6-fluoro-4-oxo-8-phenylmethoxy-1H-quinoline-3-carboxylate
CID 10382679
CID 89301109
CID 89301109
ethyl 6,8-difluoro-7-[4-(4-methoxyphenyl)butyl]-4-oxo-1H-quinoline-3-carboxylate
CID 70459611
ethyl 6-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridine-3-carboxylate
CID 133106172
ethyl 8-bromo-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate
CID 13121315
ethyl 6-(2-aminoethylsulfanyl)-7-ethyl-4-oxo-1H-quinoline-3-carboxylate;2,2,2-trifluoroacetic acid
CID 69349600
ethyl 7,8-dimethoxy-4-oxo-1H-quinoline-3-carboxylate
CID 86732817

Frequently Asked Questions

What is the IUPAC name of ethyl 8-fluoro-6-(2-hydroxyethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 8-fluoro-6-(2-hydroxyethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate (CID 18698543) is ethyl 8-fluoro-6-(2-hydroxyethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-fluoro-6-(2-hydroxyethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 8-fluoro-6-(2-hydroxyethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2c(F)cc(SCCO)cc2c1=O.
What is the InChIKey of ethyl 8-fluoro-6-(2-hydroxyethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is ZAESLNSOQAJAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO4S/c1-2-20-14(19)10-7-16-12-9(13(10)18)5-8(6-11(12)15)21-4-3-17/h5-7,17H,2-4H2,1H3,(H,16,18).
What are the key properties of ethyl 8-fluoro-6-(2-hydroxyethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate?
ethyl 8-fluoro-6-(2-hydroxyethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 311.33 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-fluoro-6-(2-hydroxyethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 18698543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).