7-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one

C23H29N3O2S — CID 56679098

IUPAC7-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one
SMILESCC(C)n1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2sccc2c1=O
InChIInChI=1S/C23H29N3O2S/c1-17(2)26-23(27)20-11-16-29-22(20)21(24-26)18-7-9-19(10-8-18)28-15-6-14-25-12-4-3-5-13-25/h7-11,16-17H,3-6,12-15H2,1-2H3
InChIKeyPYMHFJGIXTZSGR-UHFFFAOYSA-N
MW411.57 g/mol
LogP4.96
Rot. Bonds7

About 7-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one

7-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one (PubChem CID 56679098) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 7-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name7-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one
PubChem CID56679098
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name7-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one
SMILESCC(C)n1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2sccc2c1=O
InChIInChI=1S/C23H29N3O2S/c1-17(2)26-23(27)20-11-16-29-22(20)21(24-26)18-7-9-19(10-8-18)28-15-6-14-25-12-4-3-5-13-25/h7-11,16-17H,3-6,12-15H2,1-2H3
InChIKeyPYMHFJGIXTZSGR-UHFFFAOYSA-N
XLogP4.96
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one?
The IUPAC name of 7-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one (CID 56679098) is 7-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one.
What is the SMILES notation for 7-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one?
The canonical SMILES for 7-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one is CC(C)n1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2sccc2c1=O.
What is the InChIKey of 7-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one?
The InChIKey is PYMHFJGIXTZSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-17(2)26-23(27)20-11-16-29-22(20)21(24-26)18-7-9-19(10-8-18)28-15-6-14-25-12-4-3-5-13-25/h7-11,16-17H,3-6,12-15H2,1-2H3.
What are the key properties of 7-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one?
7-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one has a molecular weight of 411.57 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-piperidin-1-ylpropoxy)phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one is sourced from PubChem (CID 56679098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).