ethyl 2-ethylsulfanyl-5,6-difluoro-4-oxo-1H-quinoline-3-carboxylate

C14H13F2NO3S — CID 10733958

IUPACethyl 2-ethylsulfanyl-5,6-difluoro-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(SCC)[nH]c2ccc(F)c(F)c2c1=O
InChIInChI=1S/C14H13F2NO3S/c1-3-20-14(19)10-12(18)9-8(17-13(10)21-4-2)6-5-7(15)11(9)16/h5-6H,3-4H2,1-2H3,(H,17,18)
InChIKeyMZFZVGHEONTQFF-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.10
Rot. Bonds4

About ethyl 2-ethylsulfanyl-5,6-difluoro-4-oxo-1H-quinoline-3-carboxylate

ethyl 2-ethylsulfanyl-5,6-difluoro-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 10733958) has the molecular formula C14H13F2NO3S and a molecular weight of 313.33 g/mol. Its IUPAC name is ethyl 2-ethylsulfanyl-5,6-difluoro-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethylsulfanyl-5,6-difluoro-4-oxo-1H-quinoline-3-carboxylate
PubChem CID10733958
Molecular FormulaC14H13F2NO3S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Nameethyl 2-ethylsulfanyl-5,6-difluoro-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(SCC)[nH]c2ccc(F)c(F)c2c1=O
InChIInChI=1S/C14H13F2NO3S/c1-3-20-14(19)10-12(18)9-8(17-13(10)21-4-2)6-5-7(15)11(9)16/h5-6H,3-4H2,1-2H3,(H,17,18)
InChIKeyMZFZVGHEONTQFF-UHFFFAOYSA-N
XLogP3.10
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylsulfanyl-5,6-difluoro-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 2-ethylsulfanyl-5,6-difluoro-4-oxo-1H-quinoline-3-carboxylate (CID 10733958) is ethyl 2-ethylsulfanyl-5,6-difluoro-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-ethylsulfanyl-5,6-difluoro-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-ethylsulfanyl-5,6-difluoro-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c(SCC)[nH]c2ccc(F)c(F)c2c1=O.
What is the InChIKey of ethyl 2-ethylsulfanyl-5,6-difluoro-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is MZFZVGHEONTQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO3S/c1-3-20-14(19)10-12(18)9-8(17-13(10)21-4-2)6-5-7(15)11(9)16/h5-6H,3-4H2,1-2H3,(H,17,18).
What are the key properties of ethyl 2-ethylsulfanyl-5,6-difluoro-4-oxo-1H-quinoline-3-carboxylate?
ethyl 2-ethylsulfanyl-5,6-difluoro-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 313.33 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylsulfanyl-5,6-difluoro-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 10733958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).