5-[(2,4-dichlorophenyl)methylsulfanyl]-6-(oxan-2-ylsulfanyl)-3-phenyl-3H-pyridazin-4-one

C22H20Cl2N2O2S2 — CID 59448095

IUPAC5-[(2,4-dichlorophenyl)methylsulfanyl]-6-(oxan-2-ylsulfanyl)-3-phenyl-3H-pyridazin-4-one
SMILESO=C1C(SCc2ccc(Cl)cc2Cl)=C(SC2CCCCO2)N=NC1c1ccccc1
InChIInChI=1S/C22H20Cl2N2O2S2/c23-16-10-9-15(17(24)12-16)13-29-21-20(27)19(14-6-2-1-3-7-14)25-26-22(21)30-18-8-4-5-11-28-18/h1-3,6-7,9-10,12,18-19H,4-5,8,11,13H2
InChIKeyBFWMNVVFDYBNSI-UHFFFAOYSA-N
MW479.45 g/mol
LogP7.43
Rot. Bonds6

About 5-[(2,4-dichlorophenyl)methylsulfanyl]-6-(oxan-2-ylsulfanyl)-3-phenyl-3H-pyridazin-4-one

5-[(2,4-dichlorophenyl)methylsulfanyl]-6-(oxan-2-ylsulfanyl)-3-phenyl-3H-pyridazin-4-one (PubChem CID 59448095) has the molecular formula C22H20Cl2N2O2S2 and a molecular weight of 479.45 g/mol. Its IUPAC name is 5-[(2,4-dichlorophenyl)methylsulfanyl]-6-(oxan-2-ylsulfanyl)-3-phenyl-3H-pyridazin-4-one.

Molecular Properties

Compound Name5-[(2,4-dichlorophenyl)methylsulfanyl]-6-(oxan-2-ylsulfanyl)-3-phenyl-3H-pyridazin-4-one
PubChem CID59448095
Molecular FormulaC22H20Cl2N2O2S2
Molecular Weight479.45 g/mol
Exact Mass478.03
IUPAC Name5-[(2,4-dichlorophenyl)methylsulfanyl]-6-(oxan-2-ylsulfanyl)-3-phenyl-3H-pyridazin-4-one
SMILESO=C1C(SCc2ccc(Cl)cc2Cl)=C(SC2CCCCO2)N=NC1c1ccccc1
InChIInChI=1S/C22H20Cl2N2O2S2/c23-16-10-9-15(17(24)12-16)13-29-21-20(27)19(14-6-2-1-3-7-14)25-26-22(21)30-18-8-4-5-11-28-18/h1-3,6-7,9-10,12,18-19H,4-5,8,11,13H2
InChIKeyBFWMNVVFDYBNSI-UHFFFAOYSA-N
XLogP7.43
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichlorophenyl)methylsulfanyl]-6-(oxan-2-ylsulfanyl)-3-phenyl-3H-pyridazin-4-one?
The IUPAC name of 5-[(2,4-dichlorophenyl)methylsulfanyl]-6-(oxan-2-ylsulfanyl)-3-phenyl-3H-pyridazin-4-one (CID 59448095) is 5-[(2,4-dichlorophenyl)methylsulfanyl]-6-(oxan-2-ylsulfanyl)-3-phenyl-3H-pyridazin-4-one.
What is the SMILES notation for 5-[(2,4-dichlorophenyl)methylsulfanyl]-6-(oxan-2-ylsulfanyl)-3-phenyl-3H-pyridazin-4-one?
The canonical SMILES for 5-[(2,4-dichlorophenyl)methylsulfanyl]-6-(oxan-2-ylsulfanyl)-3-phenyl-3H-pyridazin-4-one is O=C1C(SCc2ccc(Cl)cc2Cl)=C(SC2CCCCO2)N=NC1c1ccccc1.
What is the InChIKey of 5-[(2,4-dichlorophenyl)methylsulfanyl]-6-(oxan-2-ylsulfanyl)-3-phenyl-3H-pyridazin-4-one?
The InChIKey is BFWMNVVFDYBNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O2S2/c23-16-10-9-15(17(24)12-16)13-29-21-20(27)19(14-6-2-1-3-7-14)25-26-22(21)30-18-8-4-5-11-28-18/h1-3,6-7,9-10,12,18-19H,4-5,8,11,13H2.
What are the key properties of 5-[(2,4-dichlorophenyl)methylsulfanyl]-6-(oxan-2-ylsulfanyl)-3-phenyl-3H-pyridazin-4-one?
5-[(2,4-dichlorophenyl)methylsulfanyl]-6-(oxan-2-ylsulfanyl)-3-phenyl-3H-pyridazin-4-one has a molecular weight of 479.45 g/mol, XLogP of 7.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichlorophenyl)methylsulfanyl]-6-(oxan-2-ylsulfanyl)-3-phenyl-3H-pyridazin-4-one is sourced from PubChem (CID 59448095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).