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

C16H20N2O2S — CID 70436000

IUPAC3-[1-(4-methoxy-3-methylsulfanylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCOc1ccc(C=C(C)C2=NNC(=O)CC2C)cc1SC
InChIInChI=1S/C16H20N2O2S/c1-10(16-11(2)8-15(19)17-18-16)7-12-5-6-13(20-3)14(9-12)21-4/h5-7,9,11H,8H2,1-4H3,(H,17,19)
InChIKeyMPTBWMMJVUALJV-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.33
Rot. Bonds4

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

3-[1-(4-methoxy-3-methylsulfanylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 70436000) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-[1-(4-methoxy-3-methylsulfanylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[1-(4-methoxy-3-methylsulfanylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID70436000
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name3-[1-(4-methoxy-3-methylsulfanylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCOc1ccc(C=C(C)C2=NNC(=O)CC2C)cc1SC
InChIInChI=1S/C16H20N2O2S/c1-10(16-11(2)8-15(19)17-18-16)7-12-5-6-13(20-3)14(9-12)21-4/h5-7,9,11H,8H2,1-4H3,(H,17,19)
InChIKeyMPTBWMMJVUALJV-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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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxy-3-methylsulfanylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[1-(4-methoxy-3-methylsulfanylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 70436000) is 3-[1-(4-methoxy-3-methylsulfanylphenyl)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-methylsulfanylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[1-(4-methoxy-3-methylsulfanylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is COc1ccc(C=C(C)C2=NNC(=O)CC2C)cc1SC.
What is the InChIKey of 3-[1-(4-methoxy-3-methylsulfanylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is MPTBWMMJVUALJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-10(16-11(2)8-15(19)17-18-16)7-12-5-6-13(20-3)14(9-12)21-4/h5-7,9,11H,8H2,1-4H3,(H,17,19).
What are the key properties of 3-[1-(4-methoxy-3-methylsulfanylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[1-(4-methoxy-3-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-(4-methoxy-3-methylsulfanylphenyl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 70436000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).