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

C16H20N2O3S — CID 173407596

IUPAC3-[1-(2-methoxy-3-methyl-4-sulfinylcyclohexa-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)C1C
InChIInChI=1S/C16H20N2O3S/c1-9(15-10(2)8-14(19)17-18-15)7-12-5-6-13(22-20)11(3)16(12)21-4/h5-7,10-11H,8H2,1-4H3,(H,17,19)
InChIKeyTUOOBDZIYCVCEP-UHFFFAOYSA-N
MW320.41 g/mol
LogP1.94
Rot. Bonds3

About 3-[1-(2-methoxy-3-methyl-4-sulfinylcyclohexa-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-sulfinylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 173407596) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-[1-(2-methoxy-3-methyl-4-sulfinylcyclohexa-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-sulfinylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID173407596
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name3-[1-(2-methoxy-3-methyl-4-sulfinylcyclohexa-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)C1C
InChIInChI=1S/C16H20N2O3S/c1-9(15-10(2)8-14(19)17-18-15)7-12-5-6-13(22-20)11(3)16(12)21-4/h5-7,10-11H,8H2,1-4H3,(H,17,19)
InChIKeyTUOOBDZIYCVCEP-UHFFFAOYSA-N
XLogP1.94
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 88601089
CID 88601089
CID 88601390
CID 88601390
CID 88681438
CID 88681438
CID 163719766
CID 163719766
CID 173407370
CID 173407370
CID 173407388
CID 173407388
CID 173407405
CID 173407405
CID 173407463
CID 173407463
CID 173407470
CID 173407470
CID 173407493
CID 173407493
CID 173407510
CID 173407510
CID 173407513
CID 173407513

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxy-3-methyl-4-sulfinylcyclohexa-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-sulfinylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 173407596) is 3-[1-(2-methoxy-3-methyl-4-sulfinylcyclohexa-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-sulfinylcyclohexa-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-sulfinylcyclohexa-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)C1C.
What is the InChIKey of 3-[1-(2-methoxy-3-methyl-4-sulfinylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is TUOOBDZIYCVCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-9(15-10(2)8-14(19)17-18-15)7-12-5-6-13(22-20)11(3)16(12)21-4/h5-7,10-11H,8H2,1-4H3,(H,17,19).
What are the key properties of 3-[1-(2-methoxy-3-methyl-4-sulfinylcyclohexa-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-sulfinylcyclohexa-1,5-dien-1-yl)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 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxy-3-methyl-4-sulfinylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 173407596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).