3-[[2-[4-(methylsulfanylamino)phenyl]quinolin-6-yl]oxymethyl]benzoic acid

C24H20N2O3S — CID 174310138

IUPAC3-[[2-[4-(methylsulfanylamino)phenyl]quinolin-6-yl]oxymethyl]benzoic acid
SMILESCSNc1ccc(-c2ccc3cc(OCc4cccc(C(=O)O)c4)ccc3n2)cc1
InChIInChI=1S/C24H20N2O3S/c1-30-26-20-8-5-17(6-9-20)22-11-7-18-14-21(10-12-23(18)25-22)29-15-16-3-2-4-19(13-16)24(27)28/h2-14,26H,15H2,1H3,(H,27,28)
InChIKeyHRHGZFGHRVBHNZ-UHFFFAOYSA-N
MW416.50 g/mol
LogP5.87
Rot. Bonds7

About 3-[[2-[4-(methylsulfanylamino)phenyl]quinolin-6-yl]oxymethyl]benzoic acid

3-[[2-[4-(methylsulfanylamino)phenyl]quinolin-6-yl]oxymethyl]benzoic acid (PubChem CID 174310138) has the molecular formula C24H20N2O3S and a molecular weight of 416.50 g/mol. Its IUPAC name is 3-[[2-[4-(methylsulfanylamino)phenyl]quinolin-6-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-[4-(methylsulfanylamino)phenyl]quinolin-6-yl]oxymethyl]benzoic acid
PubChem CID174310138
Molecular FormulaC24H20N2O3S
Molecular Weight416.50 g/mol
Exact Mass416.12
IUPAC Name3-[[2-[4-(methylsulfanylamino)phenyl]quinolin-6-yl]oxymethyl]benzoic acid
SMILESCSNc1ccc(-c2ccc3cc(OCc4cccc(C(=O)O)c4)ccc3n2)cc1
InChIInChI=1S/C24H20N2O3S/c1-30-26-20-8-5-17(6-9-20)22-11-7-18-14-21(10-12-23(18)25-22)29-15-16-3-2-4-19(13-16)24(27)28/h2-14,26H,15H2,1H3,(H,27,28)
InChIKeyHRHGZFGHRVBHNZ-UHFFFAOYSA-N
XLogP5.87
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(methylsulfanylamino)phenyl]quinolin-6-yl]oxymethyl]benzoic acid?
The IUPAC name of 3-[[2-[4-(methylsulfanylamino)phenyl]quinolin-6-yl]oxymethyl]benzoic acid (CID 174310138) is 3-[[2-[4-(methylsulfanylamino)phenyl]quinolin-6-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 3-[[2-[4-(methylsulfanylamino)phenyl]quinolin-6-yl]oxymethyl]benzoic acid?
The canonical SMILES for 3-[[2-[4-(methylsulfanylamino)phenyl]quinolin-6-yl]oxymethyl]benzoic acid is CSNc1ccc(-c2ccc3cc(OCc4cccc(C(=O)O)c4)ccc3n2)cc1.
What is the InChIKey of 3-[[2-[4-(methylsulfanylamino)phenyl]quinolin-6-yl]oxymethyl]benzoic acid?
The InChIKey is HRHGZFGHRVBHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3S/c1-30-26-20-8-5-17(6-9-20)22-11-7-18-14-21(10-12-23(18)25-22)29-15-16-3-2-4-19(13-16)24(27)28/h2-14,26H,15H2,1H3,(H,27,28).
What are the key properties of 3-[[2-[4-(methylsulfanylamino)phenyl]quinolin-6-yl]oxymethyl]benzoic acid?
3-[[2-[4-(methylsulfanylamino)phenyl]quinolin-6-yl]oxymethyl]benzoic acid has a molecular weight of 416.50 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(methylsulfanylamino)phenyl]quinolin-6-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 174310138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).