2-(4-methoxyphenyl)-5-methyl-6-(4-methylphenyl)sulfanyl-3-oxopyridazine-4-carbonitrile

C20H17N3O2S — CID 22006193

IUPAC2-(4-methoxyphenyl)-5-methyl-6-(4-methylphenyl)sulfanyl-3-oxopyridazine-4-carbonitrile
SMILESCOc1ccc(-n2nc(Sc3ccc(C)cc3)c(C)c(C#N)c2=O)cc1
InChIInChI=1S/C20H17N3O2S/c1-13-4-10-17(11-5-13)26-19-14(2)18(12-21)20(24)23(22-19)15-6-8-16(25-3)9-7-15/h4-11H,1-3H3
InChIKeyYMRVCZZVGOWQDN-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.88
Rot. Bonds4

About 2-(4-methoxyphenyl)-5-methyl-6-(4-methylphenyl)sulfanyl-3-oxopyridazine-4-carbonitrile

2-(4-methoxyphenyl)-5-methyl-6-(4-methylphenyl)sulfanyl-3-oxopyridazine-4-carbonitrile (PubChem CID 22006193) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-methyl-6-(4-methylphenyl)sulfanyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-methyl-6-(4-methylphenyl)sulfanyl-3-oxopyridazine-4-carbonitrile
PubChem CID22006193
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name2-(4-methoxyphenyl)-5-methyl-6-(4-methylphenyl)sulfanyl-3-oxopyridazine-4-carbonitrile
SMILESCOc1ccc(-n2nc(Sc3ccc(C)cc3)c(C)c(C#N)c2=O)cc1
InChIInChI=1S/C20H17N3O2S/c1-13-4-10-17(11-5-13)26-19-14(2)18(12-21)20(24)23(22-19)15-6-8-16(25-3)9-7-15/h4-11H,1-3H3
InChIKeyYMRVCZZVGOWQDN-UHFFFAOYSA-N
XLogP3.88
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-methyl-6-(4-methylphenyl)sulfanyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-(4-methoxyphenyl)-5-methyl-6-(4-methylphenyl)sulfanyl-3-oxopyridazine-4-carbonitrile (CID 22006193) is 2-(4-methoxyphenyl)-5-methyl-6-(4-methylphenyl)sulfanyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-methyl-6-(4-methylphenyl)sulfanyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-5-methyl-6-(4-methylphenyl)sulfanyl-3-oxopyridazine-4-carbonitrile is COc1ccc(-n2nc(Sc3ccc(C)cc3)c(C)c(C#N)c2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-methyl-6-(4-methylphenyl)sulfanyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is YMRVCZZVGOWQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-13-4-10-17(11-5-13)26-19-14(2)18(12-21)20(24)23(22-19)15-6-8-16(25-3)9-7-15/h4-11H,1-3H3.
What are the key properties of 2-(4-methoxyphenyl)-5-methyl-6-(4-methylphenyl)sulfanyl-3-oxopyridazine-4-carbonitrile?
2-(4-methoxyphenyl)-5-methyl-6-(4-methylphenyl)sulfanyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 363.44 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-methyl-6-(4-methylphenyl)sulfanyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 22006193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).