2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxylic acid

C17H13NO2S2 — CID 4047189

IUPAC2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxylic acid
SMILESCSc1ccccc1Sc1cc(C(=O)O)c2ccccc2n1
InChIInChI=1S/C17H13NO2S2/c1-21-14-8-4-5-9-15(14)22-16-10-12(17(19)20)11-6-2-3-7-13(11)18-16/h2-10H,1H3,(H,19,20)
InChIKeyASWVBKWNCFERNG-UHFFFAOYSA-N
MW327.43 g/mol
LogP4.81
Rot. Bonds4

About 2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxylic acid

2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxylic acid (PubChem CID 4047189) has the molecular formula C17H13NO2S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxylic acid
PubChem CID4047189
Molecular FormulaC17H13NO2S2
Molecular Weight327.43 g/mol
Exact Mass327.04
IUPAC Name2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxylic acid
SMILESCSc1ccccc1Sc1cc(C(=O)O)c2ccccc2n1
InChIInChI=1S/C17H13NO2S2/c1-21-14-8-4-5-9-15(14)22-16-10-12(17(19)20)11-6-2-3-7-13(11)18-16/h2-10H,1H3,(H,19,20)
InChIKeyASWVBKWNCFERNG-UHFFFAOYSA-N
XLogP4.81
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxylic acid?
The IUPAC name of 2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxylic acid (CID 4047189) is 2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxylic acid?
The canonical SMILES for 2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxylic acid is CSc1ccccc1Sc1cc(C(=O)O)c2ccccc2n1.
What is the InChIKey of 2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxylic acid?
The InChIKey is ASWVBKWNCFERNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2S2/c1-21-14-8-4-5-9-15(14)22-16-10-12(17(19)20)11-6-2-3-7-13(11)18-16/h2-10H,1H3,(H,19,20).
What are the key properties of 2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxylic acid?
2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxylic acid has a molecular weight of 327.43 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylphenyl)sulfanylquinoline-4-carboxylic acid is sourced from PubChem (CID 4047189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).