4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylsulfanylphenyl)butanamide

C23H25N3O4S — CID 16885467

IUPAC4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylsulfanylphenyl)butanamide
SMILESCOc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccccc3SC)n2)cc1OC
InChIInChI=1S/C23H25N3O4S/c1-29-19-12-10-16(15-20(19)30-2)17-11-13-23(28)26(25-17)14-6-9-22(27)24-18-7-4-5-8-21(18)31-3/h4-5,7-8,10-13,15H,6,9,14H2,1-3H3,(H,24,27)
InChIKeyXSZFXHLYIGEBBQ-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.07
Rot. Bonds9

About 4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylsulfanylphenyl)butanamide

4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylsulfanylphenyl)butanamide (PubChem CID 16885467) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylsulfanylphenyl)butanamide.

Molecular Properties

Compound Name4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylsulfanylphenyl)butanamide
PubChem CID16885467
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylsulfanylphenyl)butanamide
SMILESCOc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccccc3SC)n2)cc1OC
InChIInChI=1S/C23H25N3O4S/c1-29-19-12-10-16(15-20(19)30-2)17-11-13-23(28)26(25-17)14-6-9-22(27)24-18-7-4-5-8-21(18)31-3/h4-5,7-8,10-13,15H,6,9,14H2,1-3H3,(H,24,27)
InChIKeyXSZFXHLYIGEBBQ-UHFFFAOYSA-N
XLogP4.07
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylsulfanylphenyl)butanamide?
The IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylsulfanylphenyl)butanamide (CID 16885467) is 4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylsulfanylphenyl)butanamide.
What is the SMILES notation for 4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylsulfanylphenyl)butanamide?
The canonical SMILES for 4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylsulfanylphenyl)butanamide is COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccccc3SC)n2)cc1OC.
What is the InChIKey of 4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylsulfanylphenyl)butanamide?
The InChIKey is XSZFXHLYIGEBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-29-19-12-10-16(15-20(19)30-2)17-11-13-23(28)26(25-17)14-6-9-22(27)24-18-7-4-5-8-21(18)31-3/h4-5,7-8,10-13,15H,6,9,14H2,1-3H3,(H,24,27).
What are the key properties of 4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylsulfanylphenyl)butanamide?
4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylsulfanylphenyl)butanamide has a molecular weight of 439.54 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylsulfanylphenyl)butanamide is sourced from PubChem (CID 16885467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).