2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid

C13H13NO3S — CID 649455

IUPAC2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid
SMILESCOc1ccc2nc(C)cc(SCC(=O)O)c2c1
InChIInChI=1S/C13H13NO3S/c1-8-5-12(18-7-13(15)16)10-6-9(17-2)3-4-11(10)14-8/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyKMZLQPLMSQBZOY-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.73
Rot. Bonds4

About 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid

2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid (PubChem CID 649455) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid
PubChem CID649455
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid
SMILESCOc1ccc2nc(C)cc(SCC(=O)O)c2c1
InChIInChI=1S/C13H13NO3S/c1-8-5-12(18-7-13(15)16)10-6-9(17-2)3-4-11(10)14-8/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyKMZLQPLMSQBZOY-UHFFFAOYSA-N
XLogP2.73
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid?
The IUPAC name of 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid (CID 649455) is 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid is COc1ccc2nc(C)cc(SCC(=O)O)c2c1.
What is the InChIKey of 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid?
The InChIKey is KMZLQPLMSQBZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-8-5-12(18-7-13(15)16)10-6-9(17-2)3-4-11(10)14-8/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid?
2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid has a molecular weight of 263.32 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetic acid is sourced from PubChem (CID 649455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).