8-benzylsulfanylquinoline-5-carboxylic acid

C17H13NO2S — CID 14874953

IUPAC8-benzylsulfanylquinoline-5-carboxylic acid
SMILESO=C(O)c1ccc(SCc2ccccc2)c2ncccc12
InChIInChI=1S/C17H13NO2S/c19-17(20)14-8-9-15(16-13(14)7-4-10-18-16)21-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,19,20)
InChIKeyCMVHCMVJDFYTMK-UHFFFAOYSA-N
MW295.36 g/mol
LogP4.23
Rot. Bonds4

About 8-benzylsulfanylquinoline-5-carboxylic acid

8-benzylsulfanylquinoline-5-carboxylic acid (PubChem CID 14874953) has the molecular formula C17H13NO2S and a molecular weight of 295.36 g/mol. Its IUPAC name is 8-benzylsulfanylquinoline-5-carboxylic acid.

Molecular Properties

Compound Name8-benzylsulfanylquinoline-5-carboxylic acid
PubChem CID14874953
Molecular FormulaC17H13NO2S
Molecular Weight295.36 g/mol
Exact Mass295.07
IUPAC Name8-benzylsulfanylquinoline-5-carboxylic acid
SMILESO=C(O)c1ccc(SCc2ccccc2)c2ncccc12
InChIInChI=1S/C17H13NO2S/c19-17(20)14-8-9-15(16-13(14)7-4-10-18-16)21-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,19,20)
InChIKeyCMVHCMVJDFYTMK-UHFFFAOYSA-N
XLogP4.23
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-benzylsulfanylquinoline-5-carboxylic acid?
The IUPAC name of 8-benzylsulfanylquinoline-5-carboxylic acid (CID 14874953) is 8-benzylsulfanylquinoline-5-carboxylic acid.
What is the SMILES notation for 8-benzylsulfanylquinoline-5-carboxylic acid?
The canonical SMILES for 8-benzylsulfanylquinoline-5-carboxylic acid is O=C(O)c1ccc(SCc2ccccc2)c2ncccc12.
What is the InChIKey of 8-benzylsulfanylquinoline-5-carboxylic acid?
The InChIKey is CMVHCMVJDFYTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2S/c19-17(20)14-8-9-15(16-13(14)7-4-10-18-16)21-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,19,20).
What are the key properties of 8-benzylsulfanylquinoline-5-carboxylic acid?
8-benzylsulfanylquinoline-5-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzylsulfanylquinoline-5-carboxylic acid is sourced from PubChem (CID 14874953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).