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

C21H22N2OS — CID 91396830

IUPAC7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-2-one
SMILESO=C(CCCCCc1ccccc1)Cc1ccc(-c2cccs2)nn1
InChIInChI=1S/C21H22N2OS/c24-19(11-6-2-5-10-17-8-3-1-4-9-17)16-18-13-14-20(23-22-18)21-12-7-15-25-21/h1,3-4,7-9,12-15H,2,5-6,10-11,16H2
InChIKeyWQOFKWYGWHWDQJ-UHFFFAOYSA-N
MW350.49 g/mol
LogP5.12
Rot. Bonds9

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

7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-2-one (PubChem CID 91396830) 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-2-one.

Molecular Properties

Compound Name7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-2-one
PubChem CID91396830
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-2-one
SMILESO=C(CCCCCc1ccccc1)Cc1ccc(-c2cccs2)nn1
InChIInChI=1S/C21H22N2OS/c24-19(11-6-2-5-10-17-8-3-1-4-9-17)16-18-13-14-20(23-22-18)21-12-7-15-25-21/h1,3-4,7-9,12-15H,2,5-6,10-11,16H2
InChIKeyWQOFKWYGWHWDQJ-UHFFFAOYSA-N
XLogP5.12
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 ≤ 55.12
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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Frequently Asked Questions

What is the IUPAC name of 7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-2-one?
The IUPAC name of 7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-2-one (CID 91396830) is 7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-2-one.
What is the SMILES notation for 7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-2-one?
The canonical SMILES for 7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-2-one is O=C(CCCCCc1ccccc1)Cc1ccc(-c2cccs2)nn1.
What is the InChIKey of 7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-2-one?
The InChIKey is WQOFKWYGWHWDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c24-19(11-6-2-5-10-17-8-3-1-4-9-17)16-18-13-14-20(23-22-18)21-12-7-15-25-21/h1,3-4,7-9,12-15H,2,5-6,10-11,16H2.
What are the key properties of 7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-2-one?
7-phenyl-1-(6-thiophen-2-ylpyridazin-3-yl)heptan-2-one has a molecular weight of 350.49 g/mol, XLogP of 5.12, 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-2-one is sourced from PubChem (CID 91396830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).