3-(6-methoxy-4-methylquinolin-2-yl)sulfanylpropanoic acid

C14H15NO3S — CID 939671

IUPAC3-(6-methoxy-4-methylquinolin-2-yl)sulfanylpropanoic acid
SMILESCOc1ccc2nc(SCCC(=O)O)cc(C)c2c1
InChIInChI=1S/C14H15NO3S/c1-9-7-13(19-6-5-14(16)17)15-12-4-3-10(18-2)8-11(9)12/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)
InChIKeyUXZCREZQFHJZLJ-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.12
Rot. Bonds5

About 3-(6-methoxy-4-methylquinolin-2-yl)sulfanylpropanoic acid

3-(6-methoxy-4-methylquinolin-2-yl)sulfanylpropanoic acid (PubChem CID 939671) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-(6-methoxy-4-methylquinolin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(6-methoxy-4-methylquinolin-2-yl)sulfanylpropanoic acid
PubChem CID939671
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name3-(6-methoxy-4-methylquinolin-2-yl)sulfanylpropanoic acid
SMILESCOc1ccc2nc(SCCC(=O)O)cc(C)c2c1
InChIInChI=1S/C14H15NO3S/c1-9-7-13(19-6-5-14(16)17)15-12-4-3-10(18-2)8-11(9)12/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)
InChIKeyUXZCREZQFHJZLJ-UHFFFAOYSA-N
XLogP3.12
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-4-methylquinolin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(6-methoxy-4-methylquinolin-2-yl)sulfanylpropanoic acid (CID 939671) is 3-(6-methoxy-4-methylquinolin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(6-methoxy-4-methylquinolin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(6-methoxy-4-methylquinolin-2-yl)sulfanylpropanoic acid is COc1ccc2nc(SCCC(=O)O)cc(C)c2c1.
What is the InChIKey of 3-(6-methoxy-4-methylquinolin-2-yl)sulfanylpropanoic acid?
The InChIKey is UXZCREZQFHJZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-9-7-13(19-6-5-14(16)17)15-12-4-3-10(18-2)8-11(9)12/h3-4,7-8H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 3-(6-methoxy-4-methylquinolin-2-yl)sulfanylpropanoic acid?
3-(6-methoxy-4-methylquinolin-2-yl)sulfanylpropanoic acid has a molecular weight of 277.35 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-4-methylquinolin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 939671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).