6,8-difluoro-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxamide

C15H16F2N2O3S — CID 91639912

IUPAC6,8-difluoro-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxamide
SMILESCSCC[C@@H](CO)NC(=O)c1c[nH]c2c(F)cc(F)cc2c1=O
InChIInChI=1S/C15H16F2N2O3S/c1-23-3-2-9(7-20)19-15(22)11-6-18-13-10(14(11)21)4-8(16)5-12(13)17/h4-6,9,20H,2-3,7H2,1H3,(H,18,21)(H,19,22)/t9-/m0/s1
InChIKeyLKIIROOCOALVJV-VIFPVBQESA-N
MW342.37 g/mol
LogP1.65
Rot. Bonds6

About 6,8-difluoro-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxamide

6,8-difluoro-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 91639912) has the molecular formula C15H16F2N2O3S and a molecular weight of 342.37 g/mol. Its IUPAC name is 6,8-difluoro-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name6,8-difluoro-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxamide
PubChem CID91639912
Molecular FormulaC15H16F2N2O3S
Molecular Weight342.37 g/mol
Exact Mass342.08
IUPAC Name6,8-difluoro-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxamide
SMILESCSCC[C@@H](CO)NC(=O)c1c[nH]c2c(F)cc(F)cc2c1=O
InChIInChI=1S/C15H16F2N2O3S/c1-23-3-2-9(7-20)19-15(22)11-6-18-13-10(14(11)21)4-8(16)5-12(13)17/h4-6,9,20H,2-3,7H2,1H3,(H,18,21)(H,19,22)/t9-/m0/s1
InChIKeyLKIIROOCOALVJV-VIFPVBQESA-N
XLogP1.65
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of 6,8-difluoro-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxamide (CID 91639912) is 6,8-difluoro-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for 6,8-difluoro-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for 6,8-difluoro-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxamide is CSCC[C@@H](CO)NC(=O)c1c[nH]c2c(F)cc(F)cc2c1=O.
What is the InChIKey of 6,8-difluoro-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is LKIIROOCOALVJV-VIFPVBQESA-N. The full InChI is InChI=1S/C15H16F2N2O3S/c1-23-3-2-9(7-20)19-15(22)11-6-18-13-10(14(11)21)4-8(16)5-12(13)17/h4-6,9,20H,2-3,7H2,1H3,(H,18,21)(H,19,22)/t9-/m0/s1.
What are the key properties of 6,8-difluoro-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxamide?
6,8-difluoro-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 342.37 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 91639912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).