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

C18H20N2O3S — CID 173407493

IUPAC3-[1-(4-methoxy-5-prop-2-ynyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESC#CCC1=C(OC)C=CC(C=C(C)C2=NNC(=O)CC2C)C1=S=O
InChIInChI=1S/C18H20N2O3S/c1-5-6-14-15(23-4)8-7-13(18(14)24-22)9-11(2)17-12(3)10-16(21)19-20-17/h1,7-9,12-13H,6,10H2,2-4H3,(H,19,21)
InChIKeyKLNJBINZSPNUBU-UHFFFAOYSA-N
MW344.44 g/mol
LogP1.94
Rot. Bonds4

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

3-[1-(4-methoxy-5-prop-2-ynyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 173407493) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-[1-(4-methoxy-5-prop-2-ynyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[1-(4-methoxy-5-prop-2-ynyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID173407493
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name3-[1-(4-methoxy-5-prop-2-ynyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESC#CCC1=C(OC)C=CC(C=C(C)C2=NNC(=O)CC2C)C1=S=O
InChIInChI=1S/C18H20N2O3S/c1-5-6-14-15(23-4)8-7-13(18(14)24-22)9-11(2)17-12(3)10-16(21)19-20-17/h1,7-9,12-13H,6,10H2,2-4H3,(H,19,21)
InChIKeyKLNJBINZSPNUBU-UHFFFAOYSA-N
XLogP1.94
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxy-5-prop-2-ynyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[1-(4-methoxy-5-prop-2-ynyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 173407493) is 3-[1-(4-methoxy-5-prop-2-ynyl-6-sulfinylcyclohexa-2,4-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-(4-methoxy-5-prop-2-ynyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[1-(4-methoxy-5-prop-2-ynyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is C#CCC1=C(OC)C=CC(C=C(C)C2=NNC(=O)CC2C)C1=S=O.
What is the InChIKey of 3-[1-(4-methoxy-5-prop-2-ynyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is KLNJBINZSPNUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-5-6-14-15(23-4)8-7-13(18(14)24-22)9-11(2)17-12(3)10-16(21)19-20-17/h1,7-9,12-13H,6,10H2,2-4H3,(H,19,21).
What are the key properties of 3-[1-(4-methoxy-5-prop-2-ynyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[1-(4-methoxy-5-prop-2-ynyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 344.44 g/mol, XLogP of 1.94, 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-5-prop-2-ynyl-6-sulfinylcyclohexa-2,4-dien-1-yl)prop-1-en-2-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 173407493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).