4-(2-methylquinolin-4-yl)sulfanylbenzoic acid

C17H13NO2S — CID 43525434

IUPAC4-(2-methylquinolin-4-yl)sulfanylbenzoic acid
SMILESCc1cc(Sc2ccc(C(=O)O)cc2)c2ccccc2n1
InChIInChI=1S/C17H13NO2S/c1-11-10-16(14-4-2-3-5-15(14)18-11)21-13-8-6-12(7-9-13)17(19)20/h2-10H,1H3,(H,19,20)
InChIKeyQKSSTZBMKIGVDO-UHFFFAOYSA-N
MW295.36 g/mol
LogP4.39
Rot. Bonds3

About 4-(2-methylquinolin-4-yl)sulfanylbenzoic acid

4-(2-methylquinolin-4-yl)sulfanylbenzoic acid (PubChem CID 43525434) has the molecular formula C17H13NO2S and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-(2-methylquinolin-4-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(2-methylquinolin-4-yl)sulfanylbenzoic acid
PubChem CID43525434
Molecular FormulaC17H13NO2S
Molecular Weight295.36 g/mol
Exact Mass295.07
IUPAC Name4-(2-methylquinolin-4-yl)sulfanylbenzoic acid
SMILESCc1cc(Sc2ccc(C(=O)O)cc2)c2ccccc2n1
InChIInChI=1S/C17H13NO2S/c1-11-10-16(14-4-2-3-5-15(14)18-11)21-13-8-6-12(7-9-13)17(19)20/h2-10H,1H3,(H,19,20)
InChIKeyQKSSTZBMKIGVDO-UHFFFAOYSA-N
XLogP4.39
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylquinolin-4-yl)sulfanylbenzoic acid?
The IUPAC name of 4-(2-methylquinolin-4-yl)sulfanylbenzoic acid (CID 43525434) is 4-(2-methylquinolin-4-yl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(2-methylquinolin-4-yl)sulfanylbenzoic acid?
The canonical SMILES for 4-(2-methylquinolin-4-yl)sulfanylbenzoic acid is Cc1cc(Sc2ccc(C(=O)O)cc2)c2ccccc2n1.
What is the InChIKey of 4-(2-methylquinolin-4-yl)sulfanylbenzoic acid?
The InChIKey is QKSSTZBMKIGVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2S/c1-11-10-16(14-4-2-3-5-15(14)18-11)21-13-8-6-12(7-9-13)17(19)20/h2-10H,1H3,(H,19,20).
What are the key properties of 4-(2-methylquinolin-4-yl)sulfanylbenzoic acid?
4-(2-methylquinolin-4-yl)sulfanylbenzoic acid has a molecular weight of 295.36 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylquinolin-4-yl)sulfanylbenzoic acid is sourced from PubChem (CID 43525434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).