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

C15H16N2O4S — CID 70437138

IUPAC3-[(E)-2-(3,4-dimethoxy-5-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one
SMILESCOc1cc(/C=C/c2ccc(=O)[nH]n2)cc(S(C)=O)c1OC
InChIInChI=1S/C15H16N2O4S/c1-20-12-8-10(9-13(22(3)19)15(12)21-2)4-5-11-6-7-14(18)17-16-11/h4-9H,1-3H3,(H,17,18)/b5-4+
InChIKeyPOYMONKVRREYSO-SNAWJCMRSA-N
MW320.37 g/mol
LogP1.69
Rot. Bonds5

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

3-[(E)-2-(3,4-dimethoxy-5-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one (PubChem CID 70437138) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 3-[(E)-2-(3,4-dimethoxy-5-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[(E)-2-(3,4-dimethoxy-5-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one
PubChem CID70437138
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name3-[(E)-2-(3,4-dimethoxy-5-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one
SMILESCOc1cc(/C=C/c2ccc(=O)[nH]n2)cc(S(C)=O)c1OC
InChIInChI=1S/C15H16N2O4S/c1-20-12-8-10(9-13(22(3)19)15(12)21-2)4-5-11-6-7-14(18)17-16-11/h4-9H,1-3H3,(H,17,18)/b5-4+
InChIKeyPOYMONKVRREYSO-SNAWJCMRSA-N
XLogP1.69
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(3,4-dimethoxy-5-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[(E)-2-(3,4-dimethoxy-5-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one (CID 70437138) is 3-[(E)-2-(3,4-dimethoxy-5-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[(E)-2-(3,4-dimethoxy-5-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[(E)-2-(3,4-dimethoxy-5-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one is COc1cc(/C=C/c2ccc(=O)[nH]n2)cc(S(C)=O)c1OC.
What is the InChIKey of 3-[(E)-2-(3,4-dimethoxy-5-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one?
The InChIKey is POYMONKVRREYSO-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-20-12-8-10(9-13(22(3)19)15(12)21-2)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-(3,4-dimethoxy-5-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one?
3-[(E)-2-(3,4-dimethoxy-5-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one has a molecular weight of 320.37 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(3,4-dimethoxy-5-methylsulfinylphenyl)ethenyl]-1H-pyridazin-6-one is sourced from PubChem (CID 70437138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).