7-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-propylthieno[2,3-d]pyridazin-4-one

C23H29N3O2S — CID 56668922

IUPAC7-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-propylthieno[2,3-d]pyridazin-4-one
SMILESCCCn1nc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)c2sccc2c1=O
InChIInChI=1S/C23H29N3O2S/c1-3-12-26-23(27)20-11-16-29-22(20)21(24-26)18-7-9-19(10-8-18)28-15-5-14-25-13-4-6-17(25)2/h7-11,16-17H,3-6,12-15H2,1-2H3/t17-/m1/s1
InChIKeyQJRXSMGTYOTUTA-QGZVFWFLSA-N
MW411.57 g/mol
LogP4.79
Rot. Bonds8

About 7-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-propylthieno[2,3-d]pyridazin-4-one

7-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-propylthieno[2,3-d]pyridazin-4-one (PubChem CID 56668922) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 7-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-propylthieno[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name7-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-propylthieno[2,3-d]pyridazin-4-one
PubChem CID56668922
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name7-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-propylthieno[2,3-d]pyridazin-4-one
SMILESCCCn1nc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)c2sccc2c1=O
InChIInChI=1S/C23H29N3O2S/c1-3-12-26-23(27)20-11-16-29-22(20)21(24-26)18-7-9-19(10-8-18)28-15-5-14-25-13-4-6-17(25)2/h7-11,16-17H,3-6,12-15H2,1-2H3/t17-/m1/s1
InChIKeyQJRXSMGTYOTUTA-QGZVFWFLSA-N
XLogP4.79
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.79
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-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-propylthieno[2,3-d]pyridazin-4-one?
The IUPAC name of 7-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-propylthieno[2,3-d]pyridazin-4-one (CID 56668922) is 7-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-propylthieno[2,3-d]pyridazin-4-one.
What is the SMILES notation for 7-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-propylthieno[2,3-d]pyridazin-4-one?
The canonical SMILES for 7-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-propylthieno[2,3-d]pyridazin-4-one is CCCn1nc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)c2sccc2c1=O.
What is the InChIKey of 7-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-propylthieno[2,3-d]pyridazin-4-one?
The InChIKey is QJRXSMGTYOTUTA-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-3-12-26-23(27)20-11-16-29-22(20)21(24-26)18-7-9-19(10-8-18)28-15-5-14-25-13-4-6-17(25)2/h7-11,16-17H,3-6,12-15H2,1-2H3/t17-/m1/s1.
What are the key properties of 7-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-propylthieno[2,3-d]pyridazin-4-one?
7-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-propylthieno[2,3-d]pyridazin-4-one has a molecular weight of 411.57 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-propylthieno[2,3-d]pyridazin-4-one is sourced from PubChem (CID 56668922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).