3-(6-bromo-3-ethyl-2-methylquinolin-4-yl)sulfanylpropanoic acid

C15H16BrNO2S — CID 1140172

IUPAC3-(6-bromo-3-ethyl-2-methylquinolin-4-yl)sulfanylpropanoic acid
SMILESCCc1c(C)nc2ccc(Br)cc2c1SCCC(=O)O
InChIInChI=1S/C15H16BrNO2S/c1-3-11-9(2)17-13-5-4-10(16)8-12(13)15(11)20-7-6-14(18)19/h4-5,8H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyDYAJWTFMGQUTQU-UHFFFAOYSA-N
MW354.27 g/mol
LogP4.43
Rot. Bonds5

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

3-(6-bromo-3-ethyl-2-methylquinolin-4-yl)sulfanylpropanoic acid (PubChem CID 1140172) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is 3-(6-bromo-3-ethyl-2-methylquinolin-4-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(6-bromo-3-ethyl-2-methylquinolin-4-yl)sulfanylpropanoic acid
PubChem CID1140172
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Name3-(6-bromo-3-ethyl-2-methylquinolin-4-yl)sulfanylpropanoic acid
SMILESCCc1c(C)nc2ccc(Br)cc2c1SCCC(=O)O
InChIInChI=1S/C15H16BrNO2S/c1-3-11-9(2)17-13-5-4-10(16)8-12(13)15(11)20-7-6-14(18)19/h4-5,8H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyDYAJWTFMGQUTQU-UHFFFAOYSA-N
XLogP4.43
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-3-ethyl-2-methylquinolin-4-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(6-bromo-3-ethyl-2-methylquinolin-4-yl)sulfanylpropanoic acid (CID 1140172) is 3-(6-bromo-3-ethyl-2-methylquinolin-4-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(6-bromo-3-ethyl-2-methylquinolin-4-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(6-bromo-3-ethyl-2-methylquinolin-4-yl)sulfanylpropanoic acid is CCc1c(C)nc2ccc(Br)cc2c1SCCC(=O)O.
What is the InChIKey of 3-(6-bromo-3-ethyl-2-methylquinolin-4-yl)sulfanylpropanoic acid?
The InChIKey is DYAJWTFMGQUTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-3-11-9(2)17-13-5-4-10(16)8-12(13)15(11)20-7-6-14(18)19/h4-5,8H,3,6-7H2,1-2H3,(H,18,19).
What are the key properties of 3-(6-bromo-3-ethyl-2-methylquinolin-4-yl)sulfanylpropanoic acid?
3-(6-bromo-3-ethyl-2-methylquinolin-4-yl)sulfanylpropanoic acid has a molecular weight of 354.27 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-3-ethyl-2-methylquinolin-4-yl)sulfanylpropanoic acid is sourced from PubChem (CID 1140172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).