3-[1-(4-methoxy-3-methylsulfinylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C16H20N2O3S — CID 70436211

IUPAC3-[1-(4-methoxy-3-methylsulfinylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCOc1ccc(C=C(C)C2=NNC(=O)CC2C)cc1S(C)=O
InChIInChI=1S/C16H20N2O3S/c1-10(16-11(2)8-15(19)17-18-16)7-12-5-6-13(21-3)14(9-12)22(4)20/h5-7,9,11H,8H2,1-4H3,(H,17,19)
InChIKeyBWLBURCFOZWKIY-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.35
Rot. Bonds4

About 3-[1-(4-methoxy-3-methylsulfinylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

3-[1-(4-methoxy-3-methylsulfinylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 70436211) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-[1-(4-methoxy-3-methylsulfinylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[1-(4-methoxy-3-methylsulfinylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID70436211
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name3-[1-(4-methoxy-3-methylsulfinylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCOc1ccc(C=C(C)C2=NNC(=O)CC2C)cc1S(C)=O
InChIInChI=1S/C16H20N2O3S/c1-10(16-11(2)8-15(19)17-18-16)7-12-5-6-13(21-3)14(9-12)22(4)20/h5-7,9,11H,8H2,1-4H3,(H,17,19)
InChIKeyBWLBURCFOZWKIY-UHFFFAOYSA-N
XLogP2.35
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxy-3-methylsulfinylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[1-(4-methoxy-3-methylsulfinylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 70436211) is 3-[1-(4-methoxy-3-methylsulfinylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[1-(4-methoxy-3-methylsulfinylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[1-(4-methoxy-3-methylsulfinylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is COc1ccc(C=C(C)C2=NNC(=O)CC2C)cc1S(C)=O.
What is the InChIKey of 3-[1-(4-methoxy-3-methylsulfinylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is BWLBURCFOZWKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-10(16-11(2)8-15(19)17-18-16)7-12-5-6-13(21-3)14(9-12)22(4)20/h5-7,9,11H,8H2,1-4H3,(H,17,19).
What are the key properties of 3-[1-(4-methoxy-3-methylsulfinylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[1-(4-methoxy-3-methylsulfinylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 320.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxy-3-methylsulfinylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 70436211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).