3-[(E)-3-(methylamino)prop-2-enoyl]-1-(3-methylsulfanylphenyl)pyridazin-4-one

C15H15N3O2S — CID 121275227

IUPAC3-[(E)-3-(methylamino)prop-2-enoyl]-1-(3-methylsulfanylphenyl)pyridazin-4-one
SMILESCN/C=C/C(=O)c1nn(-c2cccc(SC)c2)ccc1=O
InChIInChI=1S/C15H15N3O2S/c1-16-8-6-13(19)15-14(20)7-9-18(17-15)11-4-3-5-12(10-11)21-2/h3-10,16H,1-2H3/b8-6+
InChIKeyWGCRBPAJAIUYNH-SOFGYWHQSA-N
MW301.37 g/mol
LogP1.87
Rot. Bonds5

About 3-[(E)-3-(methylamino)prop-2-enoyl]-1-(3-methylsulfanylphenyl)pyridazin-4-one

3-[(E)-3-(methylamino)prop-2-enoyl]-1-(3-methylsulfanylphenyl)pyridazin-4-one (PubChem CID 121275227) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[(E)-3-(methylamino)prop-2-enoyl]-1-(3-methylsulfanylphenyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[(E)-3-(methylamino)prop-2-enoyl]-1-(3-methylsulfanylphenyl)pyridazin-4-one
PubChem CID121275227
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name3-[(E)-3-(methylamino)prop-2-enoyl]-1-(3-methylsulfanylphenyl)pyridazin-4-one
SMILESCN/C=C/C(=O)c1nn(-c2cccc(SC)c2)ccc1=O
InChIInChI=1S/C15H15N3O2S/c1-16-8-6-13(19)15-14(20)7-9-18(17-15)11-4-3-5-12(10-11)21-2/h3-10,16H,1-2H3/b8-6+
InChIKeyWGCRBPAJAIUYNH-SOFGYWHQSA-N
XLogP1.87
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(methylamino)prop-2-enoyl]-1-(3-methylsulfanylphenyl)pyridazin-4-one?
The IUPAC name of 3-[(E)-3-(methylamino)prop-2-enoyl]-1-(3-methylsulfanylphenyl)pyridazin-4-one (CID 121275227) is 3-[(E)-3-(methylamino)prop-2-enoyl]-1-(3-methylsulfanylphenyl)pyridazin-4-one.
What is the SMILES notation for 3-[(E)-3-(methylamino)prop-2-enoyl]-1-(3-methylsulfanylphenyl)pyridazin-4-one?
The canonical SMILES for 3-[(E)-3-(methylamino)prop-2-enoyl]-1-(3-methylsulfanylphenyl)pyridazin-4-one is CN/C=C/C(=O)c1nn(-c2cccc(SC)c2)ccc1=O.
What is the InChIKey of 3-[(E)-3-(methylamino)prop-2-enoyl]-1-(3-methylsulfanylphenyl)pyridazin-4-one?
The InChIKey is WGCRBPAJAIUYNH-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-16-8-6-13(19)15-14(20)7-9-18(17-15)11-4-3-5-12(10-11)21-2/h3-10,16H,1-2H3/b8-6+.
What are the key properties of 3-[(E)-3-(methylamino)prop-2-enoyl]-1-(3-methylsulfanylphenyl)pyridazin-4-one?
3-[(E)-3-(methylamino)prop-2-enoyl]-1-(3-methylsulfanylphenyl)pyridazin-4-one has a molecular weight of 301.37 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(methylamino)prop-2-enoyl]-1-(3-methylsulfanylphenyl)pyridazin-4-one is sourced from PubChem (CID 121275227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).