2-(4-ethylphenyl)sulfanylquinoline-4-carboxylic acid

C18H15NO2S — CID 5079958

IUPAC2-(4-ethylphenyl)sulfanylquinoline-4-carboxylic acid
SMILESCCc1ccc(Sc2cc(C(=O)O)c3ccccc3n2)cc1
InChIInChI=1S/C18H15NO2S/c1-2-12-7-9-13(10-8-12)22-17-11-15(18(20)21)14-5-3-4-6-16(14)19-17/h3-11H,2H2,1H3,(H,20,21)
InChIKeyLZIGNWNAVPGLTG-UHFFFAOYSA-N
MW309.39 g/mol
LogP4.65
Rot. Bonds4

About 2-(4-ethylphenyl)sulfanylquinoline-4-carboxylic acid

2-(4-ethylphenyl)sulfanylquinoline-4-carboxylic acid (PubChem CID 5079958) has the molecular formula C18H15NO2S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-(4-ethylphenyl)sulfanylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethylphenyl)sulfanylquinoline-4-carboxylic acid
PubChem CID5079958
Molecular FormulaC18H15NO2S
Molecular Weight309.39 g/mol
Exact Mass309.08
IUPAC Name2-(4-ethylphenyl)sulfanylquinoline-4-carboxylic acid
SMILESCCc1ccc(Sc2cc(C(=O)O)c3ccccc3n2)cc1
InChIInChI=1S/C18H15NO2S/c1-2-12-7-9-13(10-8-12)22-17-11-15(18(20)21)14-5-3-4-6-16(14)19-17/h3-11H,2H2,1H3,(H,20,21)
InChIKeyLZIGNWNAVPGLTG-UHFFFAOYSA-N
XLogP4.65
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)sulfanylquinoline-4-carboxylic acid?
The IUPAC name of 2-(4-ethylphenyl)sulfanylquinoline-4-carboxylic acid (CID 5079958) is 2-(4-ethylphenyl)sulfanylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(4-ethylphenyl)sulfanylquinoline-4-carboxylic acid?
The canonical SMILES for 2-(4-ethylphenyl)sulfanylquinoline-4-carboxylic acid is CCc1ccc(Sc2cc(C(=O)O)c3ccccc3n2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)sulfanylquinoline-4-carboxylic acid?
The InChIKey is LZIGNWNAVPGLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2S/c1-2-12-7-9-13(10-8-12)22-17-11-15(18(20)21)14-5-3-4-6-16(14)19-17/h3-11H,2H2,1H3,(H,20,21).
What are the key properties of 2-(4-ethylphenyl)sulfanylquinoline-4-carboxylic acid?
2-(4-ethylphenyl)sulfanylquinoline-4-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)sulfanylquinoline-4-carboxylic acid is sourced from PubChem (CID 5079958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).