2-(6-methoxyquinolin-8-yl)-1,2-benzoselenazole-3-thione

C17H12N2OSSe — CID 88660659

IUPAC2-(6-methoxyquinolin-8-yl)-1,2-benzoselenazole-3-thione
SMILESCOc1cc(-n2[se]c3ccccc3c2=S)c2ncccc2c1
InChIInChI=1S/C17H12N2OSSe/c1-20-12-9-11-5-4-8-18-16(11)14(10-12)19-17(21)13-6-2-3-7-15(13)22-19/h2-10H,1H3
InChIKeyZQYLWNGEGQJMNR-UHFFFAOYSA-N
MW371.32 g/mol
LogP3.97
Rot. Bonds2

About 2-(6-methoxyquinolin-8-yl)-1,2-benzoselenazole-3-thione

2-(6-methoxyquinolin-8-yl)-1,2-benzoselenazole-3-thione (PubChem CID 88660659) has the molecular formula C17H12N2OSSe and a molecular weight of 371.32 g/mol. Its IUPAC name is 2-(6-methoxyquinolin-8-yl)-1,2-benzoselenazole-3-thione.

Molecular Properties

Compound Name2-(6-methoxyquinolin-8-yl)-1,2-benzoselenazole-3-thione
PubChem CID88660659
Molecular FormulaC17H12N2OSSe
Molecular Weight371.32 g/mol
Exact Mass371.98
IUPAC Name2-(6-methoxyquinolin-8-yl)-1,2-benzoselenazole-3-thione
SMILESCOc1cc(-n2[se]c3ccccc3c2=S)c2ncccc2c1
InChIInChI=1S/C17H12N2OSSe/c1-20-12-9-11-5-4-8-18-16(11)14(10-12)19-17(21)13-6-2-3-7-15(13)22-19/h2-10H,1H3
InChIKeyZQYLWNGEGQJMNR-UHFFFAOYSA-N
XLogP3.97
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxyquinolin-8-yl)-1,2-benzoselenazole-3-thione?
The IUPAC name of 2-(6-methoxyquinolin-8-yl)-1,2-benzoselenazole-3-thione (CID 88660659) is 2-(6-methoxyquinolin-8-yl)-1,2-benzoselenazole-3-thione.
What is the SMILES notation for 2-(6-methoxyquinolin-8-yl)-1,2-benzoselenazole-3-thione?
The canonical SMILES for 2-(6-methoxyquinolin-8-yl)-1,2-benzoselenazole-3-thione is COc1cc(-n2[se]c3ccccc3c2=S)c2ncccc2c1.
What is the InChIKey of 2-(6-methoxyquinolin-8-yl)-1,2-benzoselenazole-3-thione?
The InChIKey is ZQYLWNGEGQJMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2OSSe/c1-20-12-9-11-5-4-8-18-16(11)14(10-12)19-17(21)13-6-2-3-7-15(13)22-19/h2-10H,1H3.
What are the key properties of 2-(6-methoxyquinolin-8-yl)-1,2-benzoselenazole-3-thione?
2-(6-methoxyquinolin-8-yl)-1,2-benzoselenazole-3-thione has a molecular weight of 371.32 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxyquinolin-8-yl)-1,2-benzoselenazole-3-thione is sourced from PubChem (CID 88660659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).