1-(6-bromo-2-methoxyquinolin-3-yl)-3-methylsulfanyl-1,2-diphenylpropan-2-ol

C26H24BrNO2S — CID 143687575

IUPAC1-(6-bromo-2-methoxyquinolin-3-yl)-3-methylsulfanyl-1,2-diphenylpropan-2-ol
SMILESCOc1nc2ccc(Br)cc2cc1C(c1ccccc1)C(O)(CSC)c1ccccc1
InChIInChI=1S/C26H24BrNO2S/c1-30-25-22(16-19-15-21(27)13-14-23(19)28-25)24(18-9-5-3-6-10-18)26(29,17-31-2)20-11-7-4-8-12-20/h3-16,24,29H,17H2,1-2H3
InChIKeyIFGHGVHPTXBNKK-UHFFFAOYSA-N
MW494.45 g/mol
LogP6.39
Rot. Bonds7

About 1-(6-bromo-2-methoxyquinolin-3-yl)-3-methylsulfanyl-1,2-diphenylpropan-2-ol

1-(6-bromo-2-methoxyquinolin-3-yl)-3-methylsulfanyl-1,2-diphenylpropan-2-ol (PubChem CID 143687575) has the molecular formula C26H24BrNO2S and a molecular weight of 494.45 g/mol. Its IUPAC name is 1-(6-bromo-2-methoxyquinolin-3-yl)-3-methylsulfanyl-1,2-diphenylpropan-2-ol.

Molecular Properties

Compound Name1-(6-bromo-2-methoxyquinolin-3-yl)-3-methylsulfanyl-1,2-diphenylpropan-2-ol
PubChem CID143687575
Molecular FormulaC26H24BrNO2S
Molecular Weight494.45 g/mol
Exact Mass493.07
IUPAC Name1-(6-bromo-2-methoxyquinolin-3-yl)-3-methylsulfanyl-1,2-diphenylpropan-2-ol
SMILESCOc1nc2ccc(Br)cc2cc1C(c1ccccc1)C(O)(CSC)c1ccccc1
InChIInChI=1S/C26H24BrNO2S/c1-30-25-22(16-19-15-21(27)13-14-23(19)28-25)24(18-9-5-3-6-10-18)26(29,17-31-2)20-11-7-4-8-12-20/h3-16,24,29H,17H2,1-2H3
InChIKeyIFGHGVHPTXBNKK-UHFFFAOYSA-N
XLogP6.39
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.45
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-methoxyquinolin-3-yl)-3-methylsulfanyl-1,2-diphenylpropan-2-ol?
The IUPAC name of 1-(6-bromo-2-methoxyquinolin-3-yl)-3-methylsulfanyl-1,2-diphenylpropan-2-ol (CID 143687575) is 1-(6-bromo-2-methoxyquinolin-3-yl)-3-methylsulfanyl-1,2-diphenylpropan-2-ol.
What is the SMILES notation for 1-(6-bromo-2-methoxyquinolin-3-yl)-3-methylsulfanyl-1,2-diphenylpropan-2-ol?
The canonical SMILES for 1-(6-bromo-2-methoxyquinolin-3-yl)-3-methylsulfanyl-1,2-diphenylpropan-2-ol is COc1nc2ccc(Br)cc2cc1C(c1ccccc1)C(O)(CSC)c1ccccc1.
What is the InChIKey of 1-(6-bromo-2-methoxyquinolin-3-yl)-3-methylsulfanyl-1,2-diphenylpropan-2-ol?
The InChIKey is IFGHGVHPTXBNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrNO2S/c1-30-25-22(16-19-15-21(27)13-14-23(19)28-25)24(18-9-5-3-6-10-18)26(29,17-31-2)20-11-7-4-8-12-20/h3-16,24,29H,17H2,1-2H3.
What are the key properties of 1-(6-bromo-2-methoxyquinolin-3-yl)-3-methylsulfanyl-1,2-diphenylpropan-2-ol?
1-(6-bromo-2-methoxyquinolin-3-yl)-3-methylsulfanyl-1,2-diphenylpropan-2-ol has a molecular weight of 494.45 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-methoxyquinolin-3-yl)-3-methylsulfanyl-1,2-diphenylpropan-2-ol is sourced from PubChem (CID 143687575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).