5-propan-2-yl-7-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]thieno[2,3-d]pyridazin-4-one

C22H27N3O2S — CID 56679099

IUPAC5-propan-2-yl-7-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]thieno[2,3-d]pyridazin-4-one
SMILESCC(C)n1nc(-c2ccc(OCCCN3CCCC3)cc2)c2sccc2c1=O
InChIInChI=1S/C22H27N3O2S/c1-16(2)25-22(26)19-10-15-28-21(19)20(23-25)17-6-8-18(9-7-17)27-14-5-13-24-11-3-4-12-24/h6-10,15-16H,3-5,11-14H2,1-2H3
InChIKeyYUYZKTMOTGXDDD-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.57
Rot. Bonds7

About 5-propan-2-yl-7-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]thieno[2,3-d]pyridazin-4-one

5-propan-2-yl-7-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]thieno[2,3-d]pyridazin-4-one (PubChem CID 56679099) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 5-propan-2-yl-7-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]thieno[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name5-propan-2-yl-7-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]thieno[2,3-d]pyridazin-4-one
PubChem CID56679099
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name5-propan-2-yl-7-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]thieno[2,3-d]pyridazin-4-one
SMILESCC(C)n1nc(-c2ccc(OCCCN3CCCC3)cc2)c2sccc2c1=O
InChIInChI=1S/C22H27N3O2S/c1-16(2)25-22(26)19-10-15-28-21(19)20(23-25)17-6-8-18(9-7-17)27-14-5-13-24-11-3-4-12-24/h6-10,15-16H,3-5,11-14H2,1-2H3
InChIKeyYUYZKTMOTGXDDD-UHFFFAOYSA-N
XLogP4.57
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.57
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 5-propan-2-yl-7-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]thieno[2,3-d]pyridazin-4-one?
The IUPAC name of 5-propan-2-yl-7-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]thieno[2,3-d]pyridazin-4-one (CID 56679099) is 5-propan-2-yl-7-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]thieno[2,3-d]pyridazin-4-one.
What is the SMILES notation for 5-propan-2-yl-7-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]thieno[2,3-d]pyridazin-4-one?
The canonical SMILES for 5-propan-2-yl-7-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]thieno[2,3-d]pyridazin-4-one is CC(C)n1nc(-c2ccc(OCCCN3CCCC3)cc2)c2sccc2c1=O.
What is the InChIKey of 5-propan-2-yl-7-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]thieno[2,3-d]pyridazin-4-one?
The InChIKey is YUYZKTMOTGXDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-16(2)25-22(26)19-10-15-28-21(19)20(23-25)17-6-8-18(9-7-17)27-14-5-13-24-11-3-4-12-24/h6-10,15-16H,3-5,11-14H2,1-2H3.
What are the key properties of 5-propan-2-yl-7-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]thieno[2,3-d]pyridazin-4-one?
5-propan-2-yl-7-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]thieno[2,3-d]pyridazin-4-one has a molecular weight of 397.54 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-7-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]thieno[2,3-d]pyridazin-4-one is sourced from PubChem (CID 56679099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).