3-methoxy-4-[7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazin-4-yl]benzonitrile

C23H19N3O3S — CID 176700693

IUPAC3-methoxy-4-[7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazin-4-yl]benzonitrile
SMILESCOCCOc1ccccc1-c1nnc(-c2ccc(C#N)cc2OC)c2ccsc12
InChIInChI=1S/C23H19N3O3S/c1-27-10-11-29-19-6-4-3-5-16(19)22-23-18(9-12-30-23)21(25-26-22)17-8-7-15(14-24)13-20(17)28-2/h3-9,12-13H,10-11H2,1-2H3
InChIKeyCVHZPKCXZFKXTO-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.93
Rot. Bonds7

About 3-methoxy-4-[7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazin-4-yl]benzonitrile

3-methoxy-4-[7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazin-4-yl]benzonitrile (PubChem CID 176700693) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 3-methoxy-4-[7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazin-4-yl]benzonitrile
PubChem CID176700693
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name3-methoxy-4-[7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazin-4-yl]benzonitrile
SMILESCOCCOc1ccccc1-c1nnc(-c2ccc(C#N)cc2OC)c2ccsc12
InChIInChI=1S/C23H19N3O3S/c1-27-10-11-29-19-6-4-3-5-16(19)22-23-18(9-12-30-23)21(25-26-22)17-8-7-15(14-24)13-20(17)28-2/h3-9,12-13H,10-11H2,1-2H3
InChIKeyCVHZPKCXZFKXTO-UHFFFAOYSA-N
XLogP4.93
TPSA77.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-methoxy-4-[7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazin-4-yl]benzonitrile?
The IUPAC name of 3-methoxy-4-[7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazin-4-yl]benzonitrile (CID 176700693) is 3-methoxy-4-[7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazin-4-yl]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazin-4-yl]benzonitrile?
The canonical SMILES for 3-methoxy-4-[7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazin-4-yl]benzonitrile is COCCOc1ccccc1-c1nnc(-c2ccc(C#N)cc2OC)c2ccsc12.
What is the InChIKey of 3-methoxy-4-[7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazin-4-yl]benzonitrile?
The InChIKey is CVHZPKCXZFKXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-27-10-11-29-19-6-4-3-5-16(19)22-23-18(9-12-30-23)21(25-26-22)17-8-7-15(14-24)13-20(17)28-2/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of 3-methoxy-4-[7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazin-4-yl]benzonitrile?
3-methoxy-4-[7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazin-4-yl]benzonitrile has a molecular weight of 417.49 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazin-4-yl]benzonitrile is sourced from PubChem (CID 176700693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).