4-(3-chlorophenyl)-7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazine

C21H17ClN2O2S — CID 176700604

IUPAC4-(3-chlorophenyl)-7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazine
SMILESCOCCOc1ccccc1-c1nnc(-c2cccc(Cl)c2)c2ccsc12
InChIInChI=1S/C21H17ClN2O2S/c1-25-10-11-26-18-8-3-2-7-16(18)20-21-17(9-12-27-21)19(23-24-20)14-5-4-6-15(22)13-14/h2-9,12-13H,10-11H2,1H3
InChIKeyBYZCSWVOFFBZBY-UHFFFAOYSA-N
MW396.90 g/mol
LogP5.70
Rot. Bonds6

About 4-(3-chlorophenyl)-7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazine

4-(3-chlorophenyl)-7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazine (PubChem CID 176700604) has the molecular formula C21H17ClN2O2S and a molecular weight of 396.90 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazine.

Molecular Properties

Compound Name4-(3-chlorophenyl)-7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazine
PubChem CID176700604
Molecular FormulaC21H17ClN2O2S
Molecular Weight396.90 g/mol
Exact Mass396.07
IUPAC Name4-(3-chlorophenyl)-7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazine
SMILESCOCCOc1ccccc1-c1nnc(-c2cccc(Cl)c2)c2ccsc12
InChIInChI=1S/C21H17ClN2O2S/c1-25-10-11-26-18-8-3-2-7-16(18)20-21-17(9-12-27-21)19(23-24-20)14-5-4-6-15(22)13-14/h2-9,12-13H,10-11H2,1H3
InChIKeyBYZCSWVOFFBZBY-UHFFFAOYSA-N
XLogP5.70
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-(3-chlorophenyl)-7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazine?
The IUPAC name of 4-(3-chlorophenyl)-7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazine (CID 176700604) is 4-(3-chlorophenyl)-7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazine.
What is the SMILES notation for 4-(3-chlorophenyl)-7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazine?
The canonical SMILES for 4-(3-chlorophenyl)-7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazine is COCCOc1ccccc1-c1nnc(-c2cccc(Cl)c2)c2ccsc12.
What is the InChIKey of 4-(3-chlorophenyl)-7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazine?
The InChIKey is BYZCSWVOFFBZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2S/c1-25-10-11-26-18-8-3-2-7-16(18)20-21-17(9-12-27-21)19(23-24-20)14-5-4-6-15(22)13-14/h2-9,12-13H,10-11H2,1H3.
What are the key properties of 4-(3-chlorophenyl)-7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazine?
4-(3-chlorophenyl)-7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazine has a molecular weight of 396.90 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazine is sourced from PubChem (CID 176700604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).