8-phenacylsulfanylquinoline-5-carboxylic acid

C18H13NO3S — CID 14874956

IUPAC8-phenacylsulfanylquinoline-5-carboxylic acid
SMILESO=C(CSc1ccc(C(=O)O)c2cccnc12)c1ccccc1
InChIInChI=1S/C18H13NO3S/c20-15(12-5-2-1-3-6-12)11-23-16-9-8-14(18(21)22)13-7-4-10-19-17(13)16/h1-10H,11H2,(H,21,22)
InChIKeyPCFWAWYVVBTTJL-UHFFFAOYSA-N
MW323.37 g/mol
LogP3.91
Rot. Bonds5

About 8-phenacylsulfanylquinoline-5-carboxylic acid

8-phenacylsulfanylquinoline-5-carboxylic acid (PubChem CID 14874956) has the molecular formula C18H13NO3S and a molecular weight of 323.37 g/mol. Its IUPAC name is 8-phenacylsulfanylquinoline-5-carboxylic acid.

Molecular Properties

Compound Name8-phenacylsulfanylquinoline-5-carboxylic acid
PubChem CID14874956
Molecular FormulaC18H13NO3S
Molecular Weight323.37 g/mol
Exact Mass323.06
IUPAC Name8-phenacylsulfanylquinoline-5-carboxylic acid
SMILESO=C(CSc1ccc(C(=O)O)c2cccnc12)c1ccccc1
InChIInChI=1S/C18H13NO3S/c20-15(12-5-2-1-3-6-12)11-23-16-9-8-14(18(21)22)13-7-4-10-19-17(13)16/h1-10H,11H2,(H,21,22)
InChIKeyPCFWAWYVVBTTJL-UHFFFAOYSA-N
XLogP3.91
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-phenacylsulfanylquinoline-5-carboxylic acid?
The IUPAC name of 8-phenacylsulfanylquinoline-5-carboxylic acid (CID 14874956) is 8-phenacylsulfanylquinoline-5-carboxylic acid.
What is the SMILES notation for 8-phenacylsulfanylquinoline-5-carboxylic acid?
The canonical SMILES for 8-phenacylsulfanylquinoline-5-carboxylic acid is O=C(CSc1ccc(C(=O)O)c2cccnc12)c1ccccc1.
What is the InChIKey of 8-phenacylsulfanylquinoline-5-carboxylic acid?
The InChIKey is PCFWAWYVVBTTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3S/c20-15(12-5-2-1-3-6-12)11-23-16-9-8-14(18(21)22)13-7-4-10-19-17(13)16/h1-10H,11H2,(H,21,22).
What are the key properties of 8-phenacylsulfanylquinoline-5-carboxylic acid?
8-phenacylsulfanylquinoline-5-carboxylic acid has a molecular weight of 323.37 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenacylsulfanylquinoline-5-carboxylic acid is sourced from PubChem (CID 14874956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).