2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid

C20H19NO3S — CID 129232305

IUPAC2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid
SMILESCOc1ccccc1-c1ccc2nccc(SC(C)(C)C(=O)O)c2c1
InChIInChI=1S/C20H19NO3S/c1-20(2,19(22)23)25-18-10-11-21-16-9-8-13(12-15(16)18)14-6-4-5-7-17(14)24-3/h4-12H,1-3H3,(H,22,23)
InChIKeyKIIYMHIGVZAEPB-UHFFFAOYSA-N
MW353.44 g/mol
LogP4.87
Rot. Bonds5

About 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid

2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid (PubChem CID 129232305) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid
PubChem CID129232305
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid
SMILESCOc1ccccc1-c1ccc2nccc(SC(C)(C)C(=O)O)c2c1
InChIInChI=1S/C20H19NO3S/c1-20(2,19(22)23)25-18-10-11-21-16-9-8-13(12-15(16)18)14-6-4-5-7-17(14)24-3/h4-12H,1-3H3,(H,22,23)
InChIKeyKIIYMHIGVZAEPB-UHFFFAOYSA-N
XLogP4.87
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid (CID 129232305) is 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid is COc1ccccc1-c1ccc2nccc(SC(C)(C)C(=O)O)c2c1.
What is the InChIKey of 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid?
The InChIKey is KIIYMHIGVZAEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-20(2,19(22)23)25-18-10-11-21-16-9-8-13(12-15(16)18)14-6-4-5-7-17(14)24-3/h4-12H,1-3H3,(H,22,23).
What are the key properties of 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid?
2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid has a molecular weight of 353.44 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 129232305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).