6-fluoro-3-hydroxy-2-(4-phenylsulfanylphenyl)quinoline-4-carboxylic acid

C22H14FNO3S — CID 14498179

IUPAC6-fluoro-3-hydroxy-2-(4-phenylsulfanylphenyl)quinoline-4-carboxylic acid
SMILESO=C(O)c1c(O)c(-c2ccc(Sc3ccccc3)cc2)nc2ccc(F)cc12
InChIInChI=1S/C22H14FNO3S/c23-14-8-11-18-17(12-14)19(22(26)27)21(25)20(24-18)13-6-9-16(10-7-13)28-15-4-2-1-3-5-15/h1-12,25H,(H,26,27)
InChIKeyMWEKZPDYVHNQAK-UHFFFAOYSA-N
MW391.42 g/mol
LogP5.60
Rot. Bonds4

About 6-fluoro-3-hydroxy-2-(4-phenylsulfanylphenyl)quinoline-4-carboxylic acid

6-fluoro-3-hydroxy-2-(4-phenylsulfanylphenyl)quinoline-4-carboxylic acid (PubChem CID 14498179) has the molecular formula C22H14FNO3S and a molecular weight of 391.42 g/mol. Its IUPAC name is 6-fluoro-3-hydroxy-2-(4-phenylsulfanylphenyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-3-hydroxy-2-(4-phenylsulfanylphenyl)quinoline-4-carboxylic acid
PubChem CID14498179
Molecular FormulaC22H14FNO3S
Molecular Weight391.42 g/mol
Exact Mass391.07
IUPAC Name6-fluoro-3-hydroxy-2-(4-phenylsulfanylphenyl)quinoline-4-carboxylic acid
SMILESO=C(O)c1c(O)c(-c2ccc(Sc3ccccc3)cc2)nc2ccc(F)cc12
InChIInChI=1S/C22H14FNO3S/c23-14-8-11-18-17(12-14)19(22(26)27)21(25)20(24-18)13-6-9-16(10-7-13)28-15-4-2-1-3-5-15/h1-12,25H,(H,26,27)
InChIKeyMWEKZPDYVHNQAK-UHFFFAOYSA-N
XLogP5.60
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.42
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-hydroxy-2-(4-phenylsulfanylphenyl)quinoline-4-carboxylic acid?
The IUPAC name of 6-fluoro-3-hydroxy-2-(4-phenylsulfanylphenyl)quinoline-4-carboxylic acid (CID 14498179) is 6-fluoro-3-hydroxy-2-(4-phenylsulfanylphenyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6-fluoro-3-hydroxy-2-(4-phenylsulfanylphenyl)quinoline-4-carboxylic acid?
The canonical SMILES for 6-fluoro-3-hydroxy-2-(4-phenylsulfanylphenyl)quinoline-4-carboxylic acid is O=C(O)c1c(O)c(-c2ccc(Sc3ccccc3)cc2)nc2ccc(F)cc12.
What is the InChIKey of 6-fluoro-3-hydroxy-2-(4-phenylsulfanylphenyl)quinoline-4-carboxylic acid?
The InChIKey is MWEKZPDYVHNQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FNO3S/c23-14-8-11-18-17(12-14)19(22(26)27)21(25)20(24-18)13-6-9-16(10-7-13)28-15-4-2-1-3-5-15/h1-12,25H,(H,26,27).
What are the key properties of 6-fluoro-3-hydroxy-2-(4-phenylsulfanylphenyl)quinoline-4-carboxylic acid?
6-fluoro-3-hydroxy-2-(4-phenylsulfanylphenyl)quinoline-4-carboxylic acid has a molecular weight of 391.42 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-hydroxy-2-(4-phenylsulfanylphenyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 14498179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).