5,8-dimethyl-2-(4-methylsulfanylphenyl)quinoline-4-carboxylic acid

C19H17NO2S — CID 3906811

IUPAC5,8-dimethyl-2-(4-methylsulfanylphenyl)quinoline-4-carboxylic acid
SMILESCSc1ccc(-c2cc(C(=O)O)c3c(C)ccc(C)c3n2)cc1
InChIInChI=1S/C19H17NO2S/c1-11-4-5-12(2)18-17(11)15(19(21)22)10-16(20-18)13-6-8-14(23-3)9-7-13/h4-10H,1-3H3,(H,21,22)
InChIKeyVEMYTMKARPYURF-UHFFFAOYSA-N
MW323.42 g/mol
LogP4.94
Rot. Bonds3

About 5,8-dimethyl-2-(4-methylsulfanylphenyl)quinoline-4-carboxylic acid

5,8-dimethyl-2-(4-methylsulfanylphenyl)quinoline-4-carboxylic acid (PubChem CID 3906811) has the molecular formula C19H17NO2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 5,8-dimethyl-2-(4-methylsulfanylphenyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name5,8-dimethyl-2-(4-methylsulfanylphenyl)quinoline-4-carboxylic acid
PubChem CID3906811
Molecular FormulaC19H17NO2S
Molecular Weight323.42 g/mol
Exact Mass323.10
IUPAC Name5,8-dimethyl-2-(4-methylsulfanylphenyl)quinoline-4-carboxylic acid
SMILESCSc1ccc(-c2cc(C(=O)O)c3c(C)ccc(C)c3n2)cc1
InChIInChI=1S/C19H17NO2S/c1-11-4-5-12(2)18-17(11)15(19(21)22)10-16(20-18)13-6-8-14(23-3)9-7-13/h4-10H,1-3H3,(H,21,22)
InChIKeyVEMYTMKARPYURF-UHFFFAOYSA-N
XLogP4.94
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-(3,4-dichlorophenyl)-8-methylquinoline-4-carboxylic acid
CID 3952156
2-(2,4-difluorophenyl)-5,8-dimethylquinoline-4-carboxylic acid
CID 3881331
2-(2-methoxy-5-methylphenyl)-5,8-dimethylquinoline-4-carboxylic acid
CID 3333704
2-(2,5-dimethoxyphenyl)-5,8-dimethylquinoline-4-carboxylic acid
CID 3972105
2-(2,1-benzothiazol-3-yl)-5,8-dimethylquinoline-4-carboxylic acid
CID 129027744
5,8-dimethyl-2-(1-methylcyclopropyl)quinoline-4-carboxylic acid
CID 112731834
2-(3,4-dichlorophenyl)-8-methylquinoline-4-carboxylic acid
CID 5202236
7-chloro-5-methyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 91527839
5-chloro-2-(2,4-difluorophenyl)-8-methylquinoline-4-carboxylic acid
CID 4579091
2-methyl-4-(4-methylsulfanylphenyl)pyrimidine-5-carboxylic acid
CID 82484578
8-bromo-6-methyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 1227056
6-bromo-2-(4-methylsulfanylphenyl)quinoline-4-carboxylate
CID 6959218

Frequently Asked Questions

What is the IUPAC name of 5,8-dimethyl-2-(4-methylsulfanylphenyl)quinoline-4-carboxylic acid?
The IUPAC name of 5,8-dimethyl-2-(4-methylsulfanylphenyl)quinoline-4-carboxylic acid (CID 3906811) is 5,8-dimethyl-2-(4-methylsulfanylphenyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 5,8-dimethyl-2-(4-methylsulfanylphenyl)quinoline-4-carboxylic acid?
The canonical SMILES for 5,8-dimethyl-2-(4-methylsulfanylphenyl)quinoline-4-carboxylic acid is CSc1ccc(-c2cc(C(=O)O)c3c(C)ccc(C)c3n2)cc1.
What is the InChIKey of 5,8-dimethyl-2-(4-methylsulfanylphenyl)quinoline-4-carboxylic acid?
The InChIKey is VEMYTMKARPYURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2S/c1-11-4-5-12(2)18-17(11)15(19(21)22)10-16(20-18)13-6-8-14(23-3)9-7-13/h4-10H,1-3H3,(H,21,22).
What are the key properties of 5,8-dimethyl-2-(4-methylsulfanylphenyl)quinoline-4-carboxylic acid?
5,8-dimethyl-2-(4-methylsulfanylphenyl)quinoline-4-carboxylic acid has a molecular weight of 323.42 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-2-(4-methylsulfanylphenyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 3906811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).