5-[(6-methyl-2-methylsulfanylquinolin-3-yl)methyl]-3-phenyl-1H-pyridazin-6-one

C22H19N3OS — CID 155806296

IUPAC5-[(6-methyl-2-methylsulfanylquinolin-3-yl)methyl]-3-phenyl-1H-pyridazin-6-one
SMILESCSc1nc2ccc(C)cc2cc1Cc1cc(-c2ccccc2)n[nH]c1=O
InChIInChI=1S/C22H19N3OS/c1-14-8-9-19-16(10-14)11-18(22(23-19)27-2)12-17-13-20(24-25-21(17)26)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,25,26)
InChIKeyIUHGCEDIESBJAW-UHFFFAOYSA-N
MW373.48 g/mol
LogP4.61
Rot. Bonds4

About 5-[(6-methyl-2-methylsulfanylquinolin-3-yl)methyl]-3-phenyl-1H-pyridazin-6-one

5-[(6-methyl-2-methylsulfanylquinolin-3-yl)methyl]-3-phenyl-1H-pyridazin-6-one (PubChem CID 155806296) has the molecular formula C22H19N3OS and a molecular weight of 373.48 g/mol. Its IUPAC name is 5-[(6-methyl-2-methylsulfanylquinolin-3-yl)methyl]-3-phenyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-[(6-methyl-2-methylsulfanylquinolin-3-yl)methyl]-3-phenyl-1H-pyridazin-6-one
PubChem CID155806296
Molecular FormulaC22H19N3OS
Molecular Weight373.48 g/mol
Exact Mass373.12
IUPAC Name5-[(6-methyl-2-methylsulfanylquinolin-3-yl)methyl]-3-phenyl-1H-pyridazin-6-one
SMILESCSc1nc2ccc(C)cc2cc1Cc1cc(-c2ccccc2)n[nH]c1=O
InChIInChI=1S/C22H19N3OS/c1-14-8-9-19-16(10-14)11-18(22(23-19)27-2)12-17-13-20(24-25-21(17)26)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,25,26)
InChIKeyIUHGCEDIESBJAW-UHFFFAOYSA-N
XLogP4.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-methyl-2-methylsulfanylquinolin-3-yl)methyl]-3-phenyl-1H-pyridazin-6-one?
The IUPAC name of 5-[(6-methyl-2-methylsulfanylquinolin-3-yl)methyl]-3-phenyl-1H-pyridazin-6-one (CID 155806296) is 5-[(6-methyl-2-methylsulfanylquinolin-3-yl)methyl]-3-phenyl-1H-pyridazin-6-one.
What is the SMILES notation for 5-[(6-methyl-2-methylsulfanylquinolin-3-yl)methyl]-3-phenyl-1H-pyridazin-6-one?
The canonical SMILES for 5-[(6-methyl-2-methylsulfanylquinolin-3-yl)methyl]-3-phenyl-1H-pyridazin-6-one is CSc1nc2ccc(C)cc2cc1Cc1cc(-c2ccccc2)n[nH]c1=O.
What is the InChIKey of 5-[(6-methyl-2-methylsulfanylquinolin-3-yl)methyl]-3-phenyl-1H-pyridazin-6-one?
The InChIKey is IUHGCEDIESBJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS/c1-14-8-9-19-16(10-14)11-18(22(23-19)27-2)12-17-13-20(24-25-21(17)26)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,25,26).
What are the key properties of 5-[(6-methyl-2-methylsulfanylquinolin-3-yl)methyl]-3-phenyl-1H-pyridazin-6-one?
5-[(6-methyl-2-methylsulfanylquinolin-3-yl)methyl]-3-phenyl-1H-pyridazin-6-one has a molecular weight of 373.48 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-methyl-2-methylsulfanylquinolin-3-yl)methyl]-3-phenyl-1H-pyridazin-6-one is sourced from PubChem (CID 155806296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).