3-[(E)-2-(3,5-dimethoxy-4-methylsulfanylphenyl)ethenyl]-1H-pyridazin-6-one

C15H16N2O3S — CID 70437080

IUPAC3-[(E)-2-(3,5-dimethoxy-4-methylsulfanylphenyl)ethenyl]-1H-pyridazin-6-one
SMILESCOc1cc(/C=C/c2ccc(=O)[nH]n2)cc(OC)c1SC
InChIInChI=1S/C15H16N2O3S/c1-19-12-8-10(9-13(20-2)15(12)21-3)4-5-11-6-7-14(18)17-16-11/h4-9H,1-3H3,(H,17,18)/b5-4+
InChIKeyCCKLQJQBXRZCTM-SNAWJCMRSA-N
MW304.37 g/mol
LogP2.68
Rot. Bonds5

About 3-[(E)-2-(3,5-dimethoxy-4-methylsulfanylphenyl)ethenyl]-1H-pyridazin-6-one

3-[(E)-2-(3,5-dimethoxy-4-methylsulfanylphenyl)ethenyl]-1H-pyridazin-6-one (PubChem CID 70437080) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-[(E)-2-(3,5-dimethoxy-4-methylsulfanylphenyl)ethenyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[(E)-2-(3,5-dimethoxy-4-methylsulfanylphenyl)ethenyl]-1H-pyridazin-6-one
PubChem CID70437080
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name3-[(E)-2-(3,5-dimethoxy-4-methylsulfanylphenyl)ethenyl]-1H-pyridazin-6-one
SMILESCOc1cc(/C=C/c2ccc(=O)[nH]n2)cc(OC)c1SC
InChIInChI=1S/C15H16N2O3S/c1-19-12-8-10(9-13(20-2)15(12)21-3)4-5-11-6-7-14(18)17-16-11/h4-9H,1-3H3,(H,17,18)/b5-4+
InChIKeyCCKLQJQBXRZCTM-SNAWJCMRSA-N
XLogP2.68
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(3,5-dimethoxy-4-methylsulfanylphenyl)ethenyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[(E)-2-(3,5-dimethoxy-4-methylsulfanylphenyl)ethenyl]-1H-pyridazin-6-one (CID 70437080) is 3-[(E)-2-(3,5-dimethoxy-4-methylsulfanylphenyl)ethenyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[(E)-2-(3,5-dimethoxy-4-methylsulfanylphenyl)ethenyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[(E)-2-(3,5-dimethoxy-4-methylsulfanylphenyl)ethenyl]-1H-pyridazin-6-one is COc1cc(/C=C/c2ccc(=O)[nH]n2)cc(OC)c1SC.
What is the InChIKey of 3-[(E)-2-(3,5-dimethoxy-4-methylsulfanylphenyl)ethenyl]-1H-pyridazin-6-one?
The InChIKey is CCKLQJQBXRZCTM-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-19-12-8-10(9-13(20-2)15(12)21-3)4-5-11-6-7-14(18)17-16-11/h4-9H,1-3H3,(H,17,18)/b5-4+.
What are the key properties of 3-[(E)-2-(3,5-dimethoxy-4-methylsulfanylphenyl)ethenyl]-1H-pyridazin-6-one?
3-[(E)-2-(3,5-dimethoxy-4-methylsulfanylphenyl)ethenyl]-1H-pyridazin-6-one has a molecular weight of 304.37 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(3,5-dimethoxy-4-methylsulfanylphenyl)ethenyl]-1H-pyridazin-6-one is sourced from PubChem (CID 70437080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).