ethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C23H17Cl2N3O5S — CID 16818954

IUPACethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Cl)c2)c(=O)c2c(NC(=O)COc3ccc(Cl)cc3)scc12
InChIInChI=1S/C23H17Cl2N3O5S/c1-2-32-23(31)20-17-12-34-21(26-18(29)11-33-16-8-6-13(24)7-9-16)19(17)22(30)28(27-20)15-5-3-4-14(25)10-15/h3-10,12H,2,11H2,1H3,(H,26,29)
InChIKeyUFHPJXAFDAJQNP-UHFFFAOYSA-N
MW518.38 g/mol
LogP4.95
Rot. Bonds7

About ethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

ethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16818954) has the molecular formula C23H17Cl2N3O5S and a molecular weight of 518.38 g/mol. Its IUPAC name is ethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16818954
Molecular FormulaC23H17Cl2N3O5S
Molecular Weight518.38 g/mol
Exact Mass517.03
IUPAC Nameethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Cl)c2)c(=O)c2c(NC(=O)COc3ccc(Cl)cc3)scc12
InChIInChI=1S/C23H17Cl2N3O5S/c1-2-32-23(31)20-17-12-34-21(26-18(29)11-33-16-8-6-13(24)7-9-16)19(17)22(30)28(27-20)15-5-3-4-14(25)10-15/h3-10,12H,2,11H2,1H3,(H,26,29)
InChIKeyUFHPJXAFDAJQNP-UHFFFAOYSA-N
XLogP4.95
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.38
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate with MolForge

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Related Compounds

ethyl 3-(4-chlorophenyl)-5-[(2-naphthalen-2-yloxyacetyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4522940
ethyl 4-oxo-5-[(2-phenoxyacetyl)amino]-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 4181907
ethyl 3-(3-methoxyphenyl)-4-oxo-5-[[2-(4-propan-2-ylphenoxy)acetyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 16819158
ethyl 5-[[2-(4-chlorophenyl)acetyl]amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819168
ethyl 5-[(2-naphthalen-2-yloxyacetyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3300668
ethyl 3-(3-chlorophenyl)-5-[[2-(3-methylphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818977
ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3251508
ethyl 3-(3,4-dimethylphenyl)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819450
ethyl 5-(butylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 53475391
ethyl 3-(3-chlorophenyl)-4-oxo-5-[[2-(4-phenylphenyl)acetyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 44892978
ethyl 3-(4-bromophenyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 121030753
ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 4175203

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 16818954) is ethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2cccc(Cl)c2)c(=O)c2c(NC(=O)COc3ccc(Cl)cc3)scc12.
What is the InChIKey of ethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is UFHPJXAFDAJQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O5S/c1-2-32-23(31)20-17-12-34-21(26-18(29)11-33-16-8-6-13(24)7-9-16)19(17)22(30)28(27-20)15-5-3-4-14(25)10-15/h3-10,12H,2,11H2,1H3,(H,26,29).
What are the key properties of ethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 518.38 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16818954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).