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

C15H18N2O4S — CID 70436214

IUPAC3-[2-(3,5-dimethoxy-4-methylsulfinylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCOc1cc(C=CC2=NNC(=O)CC2)cc(OC)c1S(C)=O
InChIInChI=1S/C15H18N2O4S/c1-20-12-8-10(9-13(21-2)15(12)22(3)19)4-5-11-6-7-14(18)17-16-11/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)
InChIKeyIUYGTAMPNMAMFF-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.72
Rot. Bonds5

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

3-[2-(3,5-dimethoxy-4-methylsulfinylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 70436214) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-[2-(3,5-dimethoxy-4-methylsulfinylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[2-(3,5-dimethoxy-4-methylsulfinylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID70436214
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name3-[2-(3,5-dimethoxy-4-methylsulfinylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCOc1cc(C=CC2=NNC(=O)CC2)cc(OC)c1S(C)=O
InChIInChI=1S/C15H18N2O4S/c1-20-12-8-10(9-13(21-2)15(12)22(3)19)4-5-11-6-7-14(18)17-16-11/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)
InChIKeyIUYGTAMPNMAMFF-UHFFFAOYSA-N
XLogP1.72
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethoxy-4-methylsulfinylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[2-(3,5-dimethoxy-4-methylsulfinylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 70436214) is 3-[2-(3,5-dimethoxy-4-methylsulfinylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[2-(3,5-dimethoxy-4-methylsulfinylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[2-(3,5-dimethoxy-4-methylsulfinylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one is COc1cc(C=CC2=NNC(=O)CC2)cc(OC)c1S(C)=O.
What is the InChIKey of 3-[2-(3,5-dimethoxy-4-methylsulfinylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is IUYGTAMPNMAMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-20-12-8-10(9-13(21-2)15(12)22(3)19)4-5-11-6-7-14(18)17-16-11/h4-5,8-9H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 3-[2-(3,5-dimethoxy-4-methylsulfinylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[2-(3,5-dimethoxy-4-methylsulfinylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 322.39 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethoxy-4-methylsulfinylphenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 70436214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).