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

C16H20N2O4S — CID 173407463

IUPAC3-[1-(2-methoxy-3-methyl-4-sulfonylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCOC1=C(C=C(C)C2=NNC(=O)CC2C)C=CC(=S(=O)=O)C1C
InChIInChI=1S/C16H20N2O4S/c1-9(15-10(2)8-14(19)17-18-15)7-12-5-6-13(23(20)21)11(3)16(12)22-4/h5-7,10-11H,8H2,1-4H3,(H,17,19)
InChIKeyBFKYSHZCHZNYLK-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.60
Rot. Bonds3

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

3-[1-(2-methoxy-3-methyl-4-sulfonylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 173407463) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 3-[1-(2-methoxy-3-methyl-4-sulfonylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[1-(2-methoxy-3-methyl-4-sulfonylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID173407463
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name3-[1-(2-methoxy-3-methyl-4-sulfonylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCOC1=C(C=C(C)C2=NNC(=O)CC2C)C=CC(=S(=O)=O)C1C
InChIInChI=1S/C16H20N2O4S/c1-9(15-10(2)8-14(19)17-18-15)7-12-5-6-13(23(20)21)11(3)16(12)22-4/h5-7,10-11H,8H2,1-4H3,(H,17,19)
InChIKeyBFKYSHZCHZNYLK-UHFFFAOYSA-N
XLogP1.60
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxy-3-methyl-4-sulfonylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[1-(2-methoxy-3-methyl-4-sulfonylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 173407463) is 3-[1-(2-methoxy-3-methyl-4-sulfonylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[1-(2-methoxy-3-methyl-4-sulfonylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[1-(2-methoxy-3-methyl-4-sulfonylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is COC1=C(C=C(C)C2=NNC(=O)CC2C)C=CC(=S(=O)=O)C1C.
What is the InChIKey of 3-[1-(2-methoxy-3-methyl-4-sulfonylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is BFKYSHZCHZNYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-9(15-10(2)8-14(19)17-18-15)7-12-5-6-13(23(20)21)11(3)16(12)22-4/h5-7,10-11H,8H2,1-4H3,(H,17,19).
What are the key properties of 3-[1-(2-methoxy-3-methyl-4-sulfonylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[1-(2-methoxy-3-methyl-4-sulfonylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 336.41 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxy-3-methyl-4-sulfonylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 173407463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).