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

C16H20N2O2S — CID 70436202

IUPAC3-[1-(3-methoxy-4-methylsulfanylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCOc1cc(C=C(C)C2=NNC(=O)CC2C)ccc1SC
InChIInChI=1S/C16H20N2O2S/c1-10(16-11(2)8-15(19)17-18-16)7-12-5-6-14(21-4)13(9-12)20-3/h5-7,9,11H,8H2,1-4H3,(H,17,19)
InChIKeyIWIHLSLEFWQOKL-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.33
Rot. Bonds4

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

3-[1-(3-methoxy-4-methylsulfanylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 70436202) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-[1-(3-methoxy-4-methylsulfanylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[1-(3-methoxy-4-methylsulfanylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID70436202
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name3-[1-(3-methoxy-4-methylsulfanylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCOc1cc(C=C(C)C2=NNC(=O)CC2C)ccc1SC
InChIInChI=1S/C16H20N2O2S/c1-10(16-11(2)8-15(19)17-18-16)7-12-5-6-14(21-4)13(9-12)20-3/h5-7,9,11H,8H2,1-4H3,(H,17,19)
InChIKeyIWIHLSLEFWQOKL-UHFFFAOYSA-N
XLogP3.33
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 8119456
CID 8119456
CID 9723799
CID 9723799
CID 13851996
CID 13851996
CID 70436000
CID 70436000
CID 70436016
CID 70436016
CID 70436056
CID 70436056
CID 70436063
CID 70436063
CID 70436072
CID 70436072
CID 70436143
CID 70436143
CID 70436200
CID 70436200
CID 70436211
CID 70436211
CID 70436214
CID 70436214

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methoxy-4-methylsulfanylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[1-(3-methoxy-4-methylsulfanylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 70436202) is 3-[1-(3-methoxy-4-methylsulfanylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[1-(3-methoxy-4-methylsulfanylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[1-(3-methoxy-4-methylsulfanylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is COc1cc(C=C(C)C2=NNC(=O)CC2C)ccc1SC.
What is the InChIKey of 3-[1-(3-methoxy-4-methylsulfanylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is IWIHLSLEFWQOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-10(16-11(2)8-15(19)17-18-16)7-12-5-6-14(21-4)13(9-12)20-3/h5-7,9,11H,8H2,1-4H3,(H,17,19).
What are the key properties of 3-[1-(3-methoxy-4-methylsulfanylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[1-(3-methoxy-4-methylsulfanylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 304.42 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methoxy-4-methylsulfanylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 70436202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).