2-acetyl-6-[(Z)-1-methylsulfanylprop-1-enyl]quinoline-4-carboxylic acid

C16H15NO3S — CID 143413294

IUPAC2-acetyl-6-[(Z)-1-methylsulfanylprop-1-enyl]quinoline-4-carboxylic acid
SMILESC/C=C(\SC)c1ccc2nc(C(C)=O)cc(C(=O)O)c2c1
InChIInChI=1S/C16H15NO3S/c1-4-15(21-3)10-5-6-13-11(7-10)12(16(19)20)8-14(17-13)9(2)18/h4-8H,1-3H3,(H,19,20)/b15-4-
InChIKeyVIVKQLUXOCVCME-TVPGTPATSA-N
MW301.37 g/mol
LogP3.86
Rot. Bonds4

About 2-acetyl-6-[(Z)-1-methylsulfanylprop-1-enyl]quinoline-4-carboxylic acid

2-acetyl-6-[(Z)-1-methylsulfanylprop-1-enyl]quinoline-4-carboxylic acid (PubChem CID 143413294) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-acetyl-6-[(Z)-1-methylsulfanylprop-1-enyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-6-[(Z)-1-methylsulfanylprop-1-enyl]quinoline-4-carboxylic acid
PubChem CID143413294
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name2-acetyl-6-[(Z)-1-methylsulfanylprop-1-enyl]quinoline-4-carboxylic acid
SMILESC/C=C(\SC)c1ccc2nc(C(C)=O)cc(C(=O)O)c2c1
InChIInChI=1S/C16H15NO3S/c1-4-15(21-3)10-5-6-13-11(7-10)12(16(19)20)8-14(17-13)9(2)18/h4-8H,1-3H3,(H,19,20)/b15-4-
InChIKeyVIVKQLUXOCVCME-TVPGTPATSA-N
XLogP3.86
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-6-[(Z)-1-methylsulfanylprop-1-enyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-acetyl-6-[(Z)-1-methylsulfanylprop-1-enyl]quinoline-4-carboxylic acid (CID 143413294) is 2-acetyl-6-[(Z)-1-methylsulfanylprop-1-enyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-acetyl-6-[(Z)-1-methylsulfanylprop-1-enyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-acetyl-6-[(Z)-1-methylsulfanylprop-1-enyl]quinoline-4-carboxylic acid is C/C=C(\SC)c1ccc2nc(C(C)=O)cc(C(=O)O)c2c1.
What is the InChIKey of 2-acetyl-6-[(Z)-1-methylsulfanylprop-1-enyl]quinoline-4-carboxylic acid?
The InChIKey is VIVKQLUXOCVCME-TVPGTPATSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-4-15(21-3)10-5-6-13-11(7-10)12(16(19)20)8-14(17-13)9(2)18/h4-8H,1-3H3,(H,19,20)/b15-4-.
What are the key properties of 2-acetyl-6-[(Z)-1-methylsulfanylprop-1-enyl]quinoline-4-carboxylic acid?
2-acetyl-6-[(Z)-1-methylsulfanylprop-1-enyl]quinoline-4-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-6-[(Z)-1-methylsulfanylprop-1-enyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 143413294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).