3-[2-(4,5-dimethoxy-3-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C17H22N2O4S — CID 173407405

IUPAC3-[2-(4,5-dimethoxy-3-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCOC1=C(OC)C(=S=O)C(C(C)=CC2=NNC(=O)CC2C)C=C1C
InChIInChI=1S/C17H22N2O4S/c1-9(7-13-10(2)8-14(20)19-18-13)12-6-11(3)15(22-4)16(23-5)17(12)24-21/h6-7,10,12H,8H2,1-5H3,(H,19,20)
InChIKeyNUARJXOKVMBSDG-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.91
Rot. Bonds4

About 3-[2-(4,5-dimethoxy-3-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

3-[2-(4,5-dimethoxy-3-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 173407405) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 3-[2-(4,5-dimethoxy-3-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[2-(4,5-dimethoxy-3-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID173407405
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name3-[2-(4,5-dimethoxy-3-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCOC1=C(OC)C(=S=O)C(C(C)=CC2=NNC(=O)CC2C)C=C1C
InChIInChI=1S/C17H22N2O4S/c1-9(7-13-10(2)8-14(20)19-18-13)12-6-11(3)15(22-4)16(23-5)17(12)24-21/h6-7,10,12H,8H2,1-5H3,(H,19,20)
InChIKeyNUARJXOKVMBSDG-UHFFFAOYSA-N
XLogP1.91
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.91
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-[2-(4,5-dimethoxy-3-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[2-(4,5-dimethoxy-3-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 173407405) is 3-[2-(4,5-dimethoxy-3-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[2-(4,5-dimethoxy-3-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[2-(4,5-dimethoxy-3-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is COC1=C(OC)C(=S=O)C(C(C)=CC2=NNC(=O)CC2C)C=C1C.
What is the InChIKey of 3-[2-(4,5-dimethoxy-3-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is NUARJXOKVMBSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-9(7-13-10(2)8-14(20)19-18-13)12-6-11(3)15(22-4)16(23-5)17(12)24-21/h6-7,10,12H,8H2,1-5H3,(H,19,20).
What are the key properties of 3-[2-(4,5-dimethoxy-3-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[2-(4,5-dimethoxy-3-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 350.44 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,5-dimethoxy-3-methyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 173407405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).