3-(6-methoxy-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid

C17H21NO3S — CID 706288

IUPAC3-(6-methoxy-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid
SMILESCCCc1c(C)nc2ccc(OC)cc2c1SCCC(=O)O
InChIInChI=1S/C17H21NO3S/c1-4-5-13-11(2)18-15-7-6-12(21-3)10-14(15)17(13)22-9-8-16(19)20/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,20)
InChIKeyYAGOTBUSCJEQQF-UHFFFAOYSA-N
MW319.43 g/mol
LogP4.07
Rot. Bonds7

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

3-(6-methoxy-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid (PubChem CID 706288) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-(6-methoxy-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(6-methoxy-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid
PubChem CID706288
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name3-(6-methoxy-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid
SMILESCCCc1c(C)nc2ccc(OC)cc2c1SCCC(=O)O
InChIInChI=1S/C17H21NO3S/c1-4-5-13-11(2)18-15-7-6-12(21-3)10-14(15)17(13)22-9-8-16(19)20/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,20)
InChIKeyYAGOTBUSCJEQQF-UHFFFAOYSA-N
XLogP4.07
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(6-methoxy-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid (CID 706288) is 3-(6-methoxy-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(6-methoxy-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(6-methoxy-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid is CCCc1c(C)nc2ccc(OC)cc2c1SCCC(=O)O.
What is the InChIKey of 3-(6-methoxy-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid?
The InChIKey is YAGOTBUSCJEQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-4-5-13-11(2)18-15-7-6-12(21-3)10-14(15)17(13)22-9-8-16(19)20/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,20).
What are the key properties of 3-(6-methoxy-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid?
3-(6-methoxy-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid has a molecular weight of 319.43 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-2-methyl-3-propylquinolin-4-yl)sulfanylpropanoic acid is sourced from PubChem (CID 706288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).