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

C14H16N2O3S — CID 70436072

IUPAC3-[2-(4-methoxy-3-methylsulfinylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCOc1ccc(C=CC2=NNC(=O)CC2)cc1S(C)=O
InChIInChI=1S/C14H16N2O3S/c1-19-12-7-4-10(9-13(12)20(2)18)3-5-11-6-8-14(17)16-15-11/h3-5,7,9H,6,8H2,1-2H3,(H,16,17)
InChIKeyZBDNBQBJJFQZKM-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.71
Rot. Bonds4

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

3-[2-(4-methoxy-3-methylsulfinylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 70436072) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[2-(4-methoxy-3-methylsulfinylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[2-(4-methoxy-3-methylsulfinylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID70436072
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-[2-(4-methoxy-3-methylsulfinylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCOc1ccc(C=CC2=NNC(=O)CC2)cc1S(C)=O
InChIInChI=1S/C14H16N2O3S/c1-19-12-7-4-10(9-13(12)20(2)18)3-5-11-6-8-14(17)16-15-11/h3-5,7,9H,6,8H2,1-2H3,(H,16,17)
InChIKeyZBDNBQBJJFQZKM-UHFFFAOYSA-N
XLogP1.71
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxy-3-methylsulfinylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[2-(4-methoxy-3-methylsulfinylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 70436072) is 3-[2-(4-methoxy-3-methylsulfinylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[2-(4-methoxy-3-methylsulfinylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[2-(4-methoxy-3-methylsulfinylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one is COc1ccc(C=CC2=NNC(=O)CC2)cc1S(C)=O.
What is the InChIKey of 3-[2-(4-methoxy-3-methylsulfinylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is ZBDNBQBJJFQZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-19-12-7-4-10(9-13(12)20(2)18)3-5-11-6-8-14(17)16-15-11/h3-5,7,9H,6,8H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-(4-methoxy-3-methylsulfinylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[2-(4-methoxy-3-methylsulfinylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 292.36 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxy-3-methylsulfinylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 70436072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).