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

C15H14F3NO3S — CID 22438184

IUPACpropyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate
SMILESCCCOC(=O)c1c(SCCF)[nH]c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C15H14F3NO3S/c1-2-4-22-15(21)12-13(20)8-6-9(17)10(18)7-11(8)19-14(12)23-5-3-16/h6-7H,2-5H2,1H3,(H,19,20)
InChIKeyYPNZGQXNGXJQNE-UHFFFAOYSA-N
MW345.34 g/mol
LogP3.43
Rot. Bonds6

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

propyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 22438184) has the molecular formula C15H14F3NO3S and a molecular weight of 345.34 g/mol. Its IUPAC name is propyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate
PubChem CID22438184
Molecular FormulaC15H14F3NO3S
Molecular Weight345.34 g/mol
Exact Mass345.06
IUPAC Namepropyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate
SMILESCCCOC(=O)c1c(SCCF)[nH]c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C15H14F3NO3S/c1-2-4-22-15(21)12-13(20)8-6-9(17)10(18)7-11(8)19-14(12)23-5-3-16/h6-7H,2-5H2,1H3,(H,19,20)
InChIKeyYPNZGQXNGXJQNE-UHFFFAOYSA-N
XLogP3.43
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate
CID 22438200
ethyl 2-ethylsulfanyl-5,6-difluoro-4-oxo-1H-quinoline-3-carboxylate
CID 10733958
propyl 2-amino-6-fluorobenzoate
CID 43443196
propyl 5-fluoro-2-(methylamino)-6-oxo-1H-pyridine-3-carboxylate
CID 54031994
3-acetyl-2-propylsulfanyl-1H-quinolin-4-one
CID 12021410
propyl 6-amino-2-oxo-1H-quinoline-5-carboxylate
CID 63240270
propyl 2-amino-4,6-difluoro-3-methoxybenzoate
CID 80714097
propyl 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 155405950
propyl 2-fluoro-6-methoxybenzoate
CID 65433073
ethyl 6-fluoro-2-(3-fluoro-5-methoxyphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 71455209
propyl 3,4,5-trifluorobenzoate
CID 63186256
2-ethyl-6,7-difluoro-3-methyl-1H-quinolin-4-one
CID 22222510

Frequently Asked Questions

What is the IUPAC name of propyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of propyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate (CID 22438184) is propyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for propyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for propyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate is CCCOC(=O)c1c(SCCF)[nH]c2cc(F)c(F)cc2c1=O.
What is the InChIKey of propyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is YPNZGQXNGXJQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO3S/c1-2-4-22-15(21)12-13(20)8-6-9(17)10(18)7-11(8)19-14(12)23-5-3-16/h6-7H,2-5H2,1H3,(H,19,20).
What are the key properties of propyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate?
propyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 345.34 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 6,7-difluoro-2-(2-fluoroethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 22438184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).