2-tert-butyl-4-chloro-5-[[3-(4-chlorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one

C22H20Cl2N2O2S — CID 22358137

IUPAC2-tert-butyl-4-chloro-5-[[3-(4-chlorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one
SMILESCC(C)(C)n1ncc(SCc2cccc(C(=O)c3ccc(Cl)cc3)c2)c(Cl)c1=O
InChIInChI=1S/C22H20Cl2N2O2S/c1-22(2,3)26-21(28)19(24)18(12-25-26)29-13-14-5-4-6-16(11-14)20(27)15-7-9-17(23)10-8-15/h4-12H,13H2,1-3H3
InChIKeyBBMZGDVAINJYFE-UHFFFAOYSA-N
MW447.39 g/mol
LogP5.83
Rot. Bonds5

About 2-tert-butyl-4-chloro-5-[[3-(4-chlorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one

2-tert-butyl-4-chloro-5-[[3-(4-chlorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one (PubChem CID 22358137) has the molecular formula C22H20Cl2N2O2S and a molecular weight of 447.39 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[3-(4-chlorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[3-(4-chlorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one
PubChem CID22358137
Molecular FormulaC22H20Cl2N2O2S
Molecular Weight447.39 g/mol
Exact Mass446.06
IUPAC Name2-tert-butyl-4-chloro-5-[[3-(4-chlorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one
SMILESCC(C)(C)n1ncc(SCc2cccc(C(=O)c3ccc(Cl)cc3)c2)c(Cl)c1=O
InChIInChI=1S/C22H20Cl2N2O2S/c1-22(2,3)26-21(28)19(24)18(12-25-26)29-13-14-5-4-6-16(11-14)20(27)15-7-9-17(23)10-8-15/h4-12H,13H2,1-3H3
InChIKeyBBMZGDVAINJYFE-UHFFFAOYSA-N
XLogP5.83
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-4-chloro-5-[[4-[(Z)-2-chloro-1-(4-chlorophenyl)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one
CID 19807199
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CID 168873537
2-tert-butyl-4-chloro-5-[(4-phenylphenyl)methylsulfanyl]pyridazin-3-one
CID 13469257
2-tert-butyl-4-chloro-5-[[(3-chlorophenyl)-dimethylsilyl]methylsulfanyl]pyridazin-3-one
CID 15260477
2-tert-butyl-4-chloro-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridazin-3-one
CID 10938510
5-tert-butyl-1-[[4-(4-chlorobenzoyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-4-one
CID 18919212
2-tert-butyl-5-[(3-tert-butylphenyl)methylsulfanyl]-4-methoxypyridazin-3-one
CID 22358088
5-[(4-but-2-enoxyphenyl)methylsulfanyl]-2-tert-butyl-4-chloropyridazin-3-one
CID 56620181
4-[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]phenyl]butyl phenylmethanesulfonate
CID 140870631
3-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzohydrazide
CID 63582189
8-tert-butyl-5-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,4-dihydro-2H-pyridazino[4,5-b][1,4]oxazepin-9-one
CID 18918975
2-tert-butyl-4-chloro-5-[1-[4-[1,2-difluoro-2-(trifluoromethoxy)ethenyl]phenyl]ethylsulfanyl]pyridazin-3-one
CID 57274060

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[[3-(4-chlorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[3-(4-chlorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one (CID 22358137) is 2-tert-butyl-4-chloro-5-[[3-(4-chlorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[3-(4-chlorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[3-(4-chlorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one is CC(C)(C)n1ncc(SCc2cccc(C(=O)c3ccc(Cl)cc3)c2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[3-(4-chlorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one?
The InChIKey is BBMZGDVAINJYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O2S/c1-22(2,3)26-21(28)19(24)18(12-25-26)29-13-14-5-4-6-16(11-14)20(27)15-7-9-17(23)10-8-15/h4-12H,13H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[[3-(4-chlorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[3-(4-chlorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one has a molecular weight of 447.39 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[[3-(4-chlorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one is sourced from PubChem (CID 22358137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).