7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-one

C21H22N2OS — CID 24951321

IUPAC7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1ccc(-c2cccs2)nn1
InChIInChI=1S/C21H22N2OS/c24-20(12-7-2-1-4-9-17-10-5-3-6-11-17)18-14-15-19(23-22-18)21-13-8-16-25-21/h3,5-6,8,10-11,13-16H,1-2,4,7,9,12H2
InChIKeyMUPSDGWMQPJXKG-UHFFFAOYSA-N
MW350.49 g/mol
LogP5.58
Rot. Bonds9

About 7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-one

7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-one (PubChem CID 24951321) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-one.

Molecular Properties

Compound Name7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-one
PubChem CID24951321
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1ccc(-c2cccs2)nn1
InChIInChI=1S/C21H22N2OS/c24-20(12-7-2-1-4-9-17-10-5-3-6-11-17)18-14-15-19(23-22-18)21-13-8-16-25-21/h3,5-6,8,10-11,13-16H,1-2,4,7,9,12H2
InChIKeyMUPSDGWMQPJXKG-UHFFFAOYSA-N
XLogP5.58
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.49
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Thiophen-2-yl-2-(6-thiophen-2-ylpyridazin-3-yl)sulfanylethanone
CID 7207253
3-(2-thienyl)-5H-indeno[1,2-c]pyridazin-5-one
CID 2765457
1-Phenyl-2-(6-phenylpyridazin-3-yl)sulfanylethanone
CID 7205727
1-Phenyl-2-((6-(p-tolyl)pyridazin-3-yl)thio)ethanone
CID 7206012
2-(6-Phenylpyridazin-3-yl)sulfanyl-1-thiophen-2-ylethanone
CID 7205744
2-((6-Phenylpyridazin-3-yl)thio)-1-(p-tolyl)ethanone
CID 7205740
1-Phenyl-2-((6-(thiophen-2-yl)pyridazin-3-yl)thio)ethanone
CID 6624187
Cinnolin-3-yl(thiophen-2-yl)methanone
CID 11311002
(3-phenyl-1H-pyrazol-5-yl)-thiophen-2-ylmethanone
CID 135064283
1-(4-Fluorophenyl)-2-((6-(thiophen-2-yl)pyridazin-3-yl)thio)ethanone
CID 20900463
(4-Phenylphthalazin-1-yl)-thiophen-2-ylmethanone
CID 11141626
(E)-3-cinnolin-3-yl-1-thiophen-2-ylprop-2-en-1-one
CID 177851001

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-one?
The IUPAC name of 7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-one (CID 24951321) is 7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-one.
What is the SMILES notation for 7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-one?
The canonical SMILES for 7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-one is O=C(CCCCCCc1ccccc1)c1ccc(-c2cccs2)nn1.
What is the InChIKey of 7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-one?
The InChIKey is MUPSDGWMQPJXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c24-20(12-7-2-1-4-9-17-10-5-3-6-11-17)18-14-15-19(23-22-18)21-13-8-16-25-21/h3,5-6,8,10-11,13-16H,1-2,4,7,9,12H2.
What are the key properties of 7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-one?
7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-one has a molecular weight of 350.49 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-1-one is sourced from PubChem (CID 24951321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).