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

C23H18ClN3O5S — CID 3524492

IUPACethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)COc3ccccc3)scc12
InChIInChI=1S/C23H18ClN3O5S/c1-2-31-23(30)20-17-13-33-21(25-18(28)12-32-16-6-4-3-5-7-16)19(17)22(29)27(26-20)15-10-8-14(24)9-11-15/h3-11,13H,2,12H2,1H3,(H,25,28)
InChIKeyVYTVEWSNTCWXQN-UHFFFAOYSA-N
MW483.93 g/mol
LogP4.29
Rot. Bonds7

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

ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 3524492) has the molecular formula C23H18ClN3O5S and a molecular weight of 483.93 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID3524492
Molecular FormulaC23H18ClN3O5S
Molecular Weight483.93 g/mol
Exact Mass483.07
IUPAC Nameethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)COc3ccccc3)scc12
InChIInChI=1S/C23H18ClN3O5S/c1-2-31-23(30)20-17-13-33-21(25-18(28)12-32-16-6-4-3-5-7-16)19(17)22(29)27(26-20)15-10-8-14(24)9-11-15/h3-11,13H,2,12H2,1H3,(H,25,28)
InChIKeyVYTVEWSNTCWXQN-UHFFFAOYSA-N
XLogP4.29
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate (CID 3524492) is ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)COc3ccccc3)scc12.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is VYTVEWSNTCWXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O5S/c1-2-31-23(30)20-17-13-33-21(25-18(28)12-32-16-6-4-3-5-7-16)19(17)22(29)27(26-20)15-10-8-14(24)9-11-15/h3-11,13H,2,12H2,1H3,(H,25,28).
What are the key properties of ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 483.93 g/mol, XLogP of 4.29, 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-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 3524492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).