2-(3-methylbutylsulfanyl)quinoline-5-carboxylic acid

C15H17NO2S — CID 107747383

IUPAC2-(3-methylbutylsulfanyl)quinoline-5-carboxylic acid
SMILESCC(C)CCSc1ccc2c(C(=O)O)cccc2n1
InChIInChI=1S/C15H17NO2S/c1-10(2)8-9-19-14-7-6-11-12(15(17)18)4-3-5-13(11)16-14/h3-7,10H,8-9H2,1-2H3,(H,17,18)
InChIKeyVFWGDYBYNHPRSJ-UHFFFAOYSA-N
MW275.37 g/mol
LogP4.07
Rot. Bonds5

About 2-(3-methylbutylsulfanyl)quinoline-5-carboxylic acid

2-(3-methylbutylsulfanyl)quinoline-5-carboxylic acid (PubChem CID 107747383) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-(3-methylbutylsulfanyl)quinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylbutylsulfanyl)quinoline-5-carboxylic acid
PubChem CID107747383
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name2-(3-methylbutylsulfanyl)quinoline-5-carboxylic acid
SMILESCC(C)CCSc1ccc2c(C(=O)O)cccc2n1
InChIInChI=1S/C15H17NO2S/c1-10(2)8-9-19-14-7-6-11-12(15(17)18)4-3-5-13(11)16-14/h3-7,10H,8-9H2,1-2H3,(H,17,18)
InChIKeyVFWGDYBYNHPRSJ-UHFFFAOYSA-N
XLogP4.07
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylfuran-3-yl)sulfanylquinoline-5-carboxylic acid
CID 107779248
4-[2-(3-methylbutylsulfanyl)-4-oxoquinazolin-3-yl]benzoic acid
CID 101077252
2-[(4-hydroxy-2-methylbutyl)amino]quinoline-5-carboxylic acid
CID 66107741
2-(2,3-dimethylbutylamino)quinoline-5-carboxylic acid
CID 64597121
2-bromoquinoline-5-carboxylic acid
CID 174440420
2-(1H-imidazol-2-ylsulfanyl)quinoline-5-carboxylic acid
CID 114000571
2-methylsulfanylquinoline-4-carboxylic acid
CID 15179620
6-(3-hydroxybutyl)naphthalene-1-carboxylic acid
CID 67125228
2-methyl-3-(4-methylpentyl)benzimidazole-4-carboxylic acid
CID 112577289
3-(3-methylbutyl)benzimidazole-4-carboxylic acid
CID 112577077
2-bromo-3-fluoro-4-(3-methylbutylsulfanyl)benzoic acid
CID 107758007
4-methoxy-2-(3-methylbutylsulfanyl)benzoic acid
CID 107758014

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylsulfanyl)quinoline-5-carboxylic acid?
The IUPAC name of 2-(3-methylbutylsulfanyl)quinoline-5-carboxylic acid (CID 107747383) is 2-(3-methylbutylsulfanyl)quinoline-5-carboxylic acid.
What is the SMILES notation for 2-(3-methylbutylsulfanyl)quinoline-5-carboxylic acid?
The canonical SMILES for 2-(3-methylbutylsulfanyl)quinoline-5-carboxylic acid is CC(C)CCSc1ccc2c(C(=O)O)cccc2n1.
What is the InChIKey of 2-(3-methylbutylsulfanyl)quinoline-5-carboxylic acid?
The InChIKey is VFWGDYBYNHPRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-10(2)8-9-19-14-7-6-11-12(15(17)18)4-3-5-13(11)16-14/h3-7,10H,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-(3-methylbutylsulfanyl)quinoline-5-carboxylic acid?
2-(3-methylbutylsulfanyl)quinoline-5-carboxylic acid has a molecular weight of 275.37 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylsulfanyl)quinoline-5-carboxylic acid is sourced from PubChem (CID 107747383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).