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

C25H23N3O6S — CID 4600424

IUPACethyl 3-(4-methoxyphenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)Cc3ccc(OC)cc3)scc12
InChIInChI=1S/C25H23N3O6S/c1-4-34-25(31)22-19-14-35-23(26-20(29)13-15-5-9-17(32-2)10-6-15)21(19)24(30)28(27-22)16-7-11-18(33-3)12-8-16/h5-12,14H,4,13H2,1-3H3,(H,26,29)
InChIKeyITPYOHCIMIARGX-UHFFFAOYSA-N
MW493.54 g/mol
LogP3.82
Rot. Bonds8

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

ethyl 3-(4-methoxyphenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 4600424) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is ethyl 3-(4-methoxyphenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methoxyphenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID4600424
Molecular FormulaC25H23N3O6S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC Nameethyl 3-(4-methoxyphenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)Cc3ccc(OC)cc3)scc12
InChIInChI=1S/C25H23N3O6S/c1-4-34-25(31)22-19-14-35-23(26-20(29)13-15-5-9-17(32-2)10-6-15)21(19)24(30)28(27-22)16-7-11-18(33-3)12-8-16/h5-12,14H,4,13H2,1-3H3,(H,26,29)
InChIKeyITPYOHCIMIARGX-UHFFFAOYSA-N
XLogP3.82
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl 3-(4-methoxyphenyl)-5-[[2-(3-methylphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 5059776
ethyl 4-oxo-3-phenyl-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 4076412
ethyl 5-[[2-(4-chlorophenyl)acetyl]amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819168
ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 4175203
ethyl 3-(3-methoxyphenyl)-5-[3-(4-methoxyphenyl)propanoylamino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819187
ethyl 3-(4-methoxyphenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 6031596
ethyl 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 4137938
ethyl 5-[(3-chlorobenzoyl)amino]-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4570314
ethyl 3-(4-ethoxyphenyl)-4-oxo-5-(3-phenylpropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 16819293
ethyl 3-(4-chlorophenyl)-5-[(2-naphthalen-1-ylacetyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4571194
ethyl 5-acetamido-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 7502080
ethyl 5-(butanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 5101629

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxyphenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(4-methoxyphenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 4600424) is ethyl 3-(4-methoxyphenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-methoxyphenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(4-methoxyphenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)Cc3ccc(OC)cc3)scc12.
What is the InChIKey of ethyl 3-(4-methoxyphenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is ITPYOHCIMIARGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-4-34-25(31)22-19-14-35-23(26-20(29)13-15-5-9-17(32-2)10-6-15)21(19)24(30)28(27-22)16-7-11-18(33-3)12-8-16/h5-12,14H,4,13H2,1-3H3,(H,26,29).
What are the key properties of ethyl 3-(4-methoxyphenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(4-methoxyphenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 493.54 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxyphenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 4600424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).