3-(2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid

C16H19NO2S — CID 729302

IUPAC3-(2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid
SMILESCCCc1c(C)nc2ccccc2c1SCCC(=O)O
InChIInChI=1S/C16H19NO2S/c1-3-6-12-11(2)17-14-8-5-4-7-13(14)16(12)20-10-9-15(18)19/h4-5,7-8H,3,6,9-10H2,1-2H3,(H,18,19)
InChIKeyMWLFIZDWAIORPQ-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.06
Rot. Bonds6

About 3-(2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid

3-(2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid (PubChem CID 729302) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-(2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid
PubChem CID729302
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name3-(2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid
SMILESCCCc1c(C)nc2ccccc2c1SCCC(=O)O
InChIInChI=1S/C16H19NO2S/c1-3-6-12-11(2)17-14-8-5-4-7-13(14)16(12)20-10-9-15(18)19/h4-5,7-8H,3,6,9-10H2,1-2H3,(H,18,19)
InChIKeyMWLFIZDWAIORPQ-UHFFFAOYSA-N
XLogP4.06
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid (CID 729302) is 3-(2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid is CCCc1c(C)nc2ccccc2c1SCCC(=O)O.
What is the InChIKey of 3-(2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid?
The InChIKey is MWLFIZDWAIORPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-3-6-12-11(2)17-14-8-5-4-7-13(14)16(12)20-10-9-15(18)19/h4-5,7-8H,3,6,9-10H2,1-2H3,(H,18,19).
What are the key properties of 3-(2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid?
3-(2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid has a molecular weight of 289.40 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid is sourced from PubChem (CID 729302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).