ethyl 3-(4-chlorophenyl)-4-oxo-5-(2-phenoxypropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate

C24H20ClN3O5S — CID 3576393

IUPACethyl 3-(4-chlorophenyl)-4-oxo-5-(2-phenoxypropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)C(C)Oc3ccccc3)scc12
InChIInChI=1S/C24H20ClN3O5S/c1-3-32-24(31)20-18-13-34-22(26-21(29)14(2)33-17-7-5-4-6-8-17)19(18)23(30)28(27-20)16-11-9-15(25)10-12-16/h4-14H,3H2,1-2H3,(H,26,29)
InChIKeyMZQBUXHYXOTJQK-UHFFFAOYSA-N
MW497.96 g/mol
LogP4.68
Rot. Bonds7

About ethyl 3-(4-chlorophenyl)-4-oxo-5-(2-phenoxypropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate

ethyl 3-(4-chlorophenyl)-4-oxo-5-(2-phenoxypropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 3576393) has the molecular formula C24H20ClN3O5S and a molecular weight of 497.96 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-4-oxo-5-(2-phenoxypropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-4-oxo-5-(2-phenoxypropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID3576393
Molecular FormulaC24H20ClN3O5S
Molecular Weight497.96 g/mol
Exact Mass497.08
IUPAC Nameethyl 3-(4-chlorophenyl)-4-oxo-5-(2-phenoxypropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)C(C)Oc3ccccc3)scc12
InChIInChI=1S/C24H20ClN3O5S/c1-3-32-24(31)20-18-13-34-22(26-21(29)14(2)33-17-7-5-4-6-8-17)19(18)23(30)28(27-20)16-11-9-15(25)10-12-16/h4-14H,3H2,1-2H3,(H,26,29)
InChIKeyMZQBUXHYXOTJQK-UHFFFAOYSA-N
XLogP4.68
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-(4-chlorophenyl)-4-oxo-5-(2-phenoxypropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-4-oxo-5-(2-phenoxypropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-4-oxo-5-(2-phenoxypropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate (CID 3576393) is ethyl 3-(4-chlorophenyl)-4-oxo-5-(2-phenoxypropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-4-oxo-5-(2-phenoxypropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-4-oxo-5-(2-phenoxypropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)C(C)Oc3ccccc3)scc12.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-4-oxo-5-(2-phenoxypropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is MZQBUXHYXOTJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O5S/c1-3-32-24(31)20-18-13-34-22(26-21(29)14(2)33-17-7-5-4-6-8-17)19(18)23(30)28(27-20)16-11-9-15(25)10-12-16/h4-14H,3H2,1-2H3,(H,26,29).
What are the key properties of ethyl 3-(4-chlorophenyl)-4-oxo-5-(2-phenoxypropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(4-chlorophenyl)-4-oxo-5-(2-phenoxypropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 497.96 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-4-oxo-5-(2-phenoxypropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 3576393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).