methyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate

C13H10F3NO3S — CID 22438200

IUPACmethyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c(SCCF)[nH]c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C13H10F3NO3S/c1-20-13(19)10-11(18)6-4-7(15)8(16)5-9(6)17-12(10)21-3-2-14/h4-5H,2-3H2,1H3,(H,17,18)
InChIKeySAGWFKFSGXZNIQ-UHFFFAOYSA-N
MW317.29 g/mol
LogP2.65
Rot. Bonds4

About methyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate

methyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 22438200) has the molecular formula C13H10F3NO3S and a molecular weight of 317.29 g/mol. Its IUPAC name is methyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate
PubChem CID22438200
Molecular FormulaC13H10F3NO3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Namemethyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c(SCCF)[nH]c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C13H10F3NO3S/c1-20-13(19)10-11(18)6-4-7(15)8(16)5-9(6)17-12(10)21-3-2-14/h4-5H,2-3H2,1H3,(H,17,18)
InChIKeySAGWFKFSGXZNIQ-UHFFFAOYSA-N
XLogP2.65
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate
CID 22438184
dimethyl 7-fluoro-6-methyl-4-oxo-1H-quinoline-2,3-dicarboxylate
CID 134913493
methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937742
methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937691
methyl 2-benzylsulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937719
methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 22424267
methyl 7-chloro-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937642
methyl 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937709
3-acetyl-2-propylsulfanyl-1H-quinolin-4-one
CID 12021410
methyl 2-methylsulfanyl-1H-indole-3-carboxylate
CID 11481434
methyl 2,6-difluorobenzoate;tricosane
CID 174987111
dimethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2,3-dicarboxylate
CID 18929856

Frequently Asked Questions

What is the IUPAC name of methyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate (CID 22438200) is methyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate is COC(=O)c1c(SCCF)[nH]c2cc(F)c(F)cc2c1=O.
What is the InChIKey of methyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is SAGWFKFSGXZNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S/c1-20-13(19)10-11(18)6-4-7(15)8(16)5-9(6)17-12(10)21-3-2-14/h4-5H,2-3H2,1H3,(H,17,18).
What are the key properties of methyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate?
methyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 317.29 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 22438200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).