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

C23H29N3O2S — CID 56662000

IUPAC7-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one
SMILESCC(C)n1nc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)c2sccc2c1=O
InChIInChI=1S/C23H29N3O2S/c1-16(2)26-23(27)20-11-15-29-22(20)21(24-26)18-7-9-19(10-8-18)28-14-5-13-25-12-4-6-17(25)3/h7-11,15-17H,4-6,12-14H2,1-3H3/t17-/m1/s1
InChIKeyPIBBQKCYYNVLJZ-QGZVFWFLSA-N
MW411.57 g/mol
LogP4.96
Rot. Bonds7

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

7-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one (PubChem CID 56662000) 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-propan-2-ylthieno[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name7-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one
PubChem CID56662000
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name7-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one
SMILESCC(C)n1nc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)c2sccc2c1=O
InChIInChI=1S/C23H29N3O2S/c1-16(2)26-23(27)20-11-15-29-22(20)21(24-26)18-7-9-19(10-8-18)28-14-5-13-25-12-4-6-17(25)3/h7-11,15-17H,4-6,12-14H2,1-3H3/t17-/m1/s1
InChIKeyPIBBQKCYYNVLJZ-QGZVFWFLSA-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-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one?
The IUPAC name of 7-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one (CID 56662000) is 7-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one.
What is the SMILES notation for 7-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one?
The canonical SMILES for 7-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one is CC(C)n1nc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)c2sccc2c1=O.
What is the InChIKey of 7-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one?
The InChIKey is PIBBQKCYYNVLJZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-16(2)26-23(27)20-11-15-29-22(20)21(24-26)18-7-9-19(10-8-18)28-14-5-13-25-12-4-6-17(25)3/h7-11,15-17H,4-6,12-14H2,1-3H3/t17-/m1/s1.
What are the key properties of 7-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one?
7-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]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-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5-propan-2-ylthieno[2,3-d]pyridazin-4-one is sourced from PubChem (CID 56662000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).