2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3-methylsulfanylphenyl)acetamide

C23H22N4O2S — CID 20893981

IUPAC2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cn2c(C)c3cnn(-c4ccccc4)c(=O)c3c2C)c1
InChIInChI=1S/C23H22N4O2S/c1-15-20-13-24-27(18-9-5-4-6-10-18)23(29)22(20)16(2)26(15)14-21(28)25-17-8-7-11-19(12-17)30-3/h4-13H,14H2,1-3H3,(H,25,28)
InChIKeyLEJSICCXCAFRMJ-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.16
Rot. Bonds5

About 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3-methylsulfanylphenyl)acetamide

2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 20893981) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3-methylsulfanylphenyl)acetamide
PubChem CID20893981
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cn2c(C)c3cnn(-c4ccccc4)c(=O)c3c2C)c1
InChIInChI=1S/C23H22N4O2S/c1-15-20-13-24-27(18-9-5-4-6-10-18)23(29)22(20)16(2)26(15)14-21(28)25-17-8-7-11-19(12-17)30-3/h4-13H,14H2,1-3H3,(H,25,28)
InChIKeyLEJSICCXCAFRMJ-UHFFFAOYSA-N
XLogP4.16
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3,4-dimethylphenyl)acetamide
CID 20893978
N-(1,3-benzodioxol-5-yl)-2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetamide
CID 20893985
N-(3-chloro-4-methoxyphenyl)-2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetamide
CID 20893997
2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetic acid
CID 20887936
2-(5,7-dimethyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidin-3-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 17250538
4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3,5-dimethylphenyl)butanamide
CID 20894167
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetamide
CID 20893999
2-(5-chloro-4-methyl-6-oxo-2-phenylpyrimidin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 71802634
2-(4-methyl-1-oxophthalazin-2-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 51208453
5,7-dimethyl-6-pentyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one
CID 118579926
2-(2-methylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 53128553
2-[6-methyl-3-(2-methylpropyl)-2-methylsulfanyl-4-oxopyrrolo[3,2-d]pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 51370000

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3-methylsulfanylphenyl)acetamide (CID 20893981) is 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)Cn2c(C)c3cnn(-c4ccccc4)c(=O)c3c2C)c1.
What is the InChIKey of 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is LEJSICCXCAFRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-15-20-13-24-27(18-9-5-4-6-10-18)23(29)22(20)16(2)26(15)14-21(28)25-17-8-7-11-19(12-17)30-3/h4-13H,14H2,1-3H3,(H,25,28).
What are the key properties of 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3-methylsulfanylphenyl)acetamide?
2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 418.52 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 20893981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).