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

C26H25N3O6S — CID 16819187

IUPACethyl 3-(3-methoxyphenyl)-5-[3-(4-methoxyphenyl)propanoylamino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2c(NC(=O)CCc3ccc(OC)cc3)scc12
InChIInChI=1S/C26H25N3O6S/c1-4-35-26(32)23-20-15-36-24(27-21(30)13-10-16-8-11-18(33-2)12-9-16)22(20)25(31)29(28-23)17-6-5-7-19(14-17)34-3/h5-9,11-12,14-15H,4,10,13H2,1-3H3,(H,27,30)
InChIKeyDWHVEAWJNIIIJI-UHFFFAOYSA-N
MW507.57 g/mol
LogP4.21
Rot. Bonds9

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

ethyl 3-(3-methoxyphenyl)-5-[3-(4-methoxyphenyl)propanoylamino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16819187) has the molecular formula C26H25N3O6S and a molecular weight of 507.57 g/mol. Its IUPAC name is ethyl 3-(3-methoxyphenyl)-5-[3-(4-methoxyphenyl)propanoylamino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-methoxyphenyl)-5-[3-(4-methoxyphenyl)propanoylamino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16819187
Molecular FormulaC26H25N3O6S
Molecular Weight507.57 g/mol
Exact Mass507.15
IUPAC Nameethyl 3-(3-methoxyphenyl)-5-[3-(4-methoxyphenyl)propanoylamino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2c(NC(=O)CCc3ccc(OC)cc3)scc12
InChIInChI=1S/C26H25N3O6S/c1-4-35-26(32)23-20-15-36-24(27-21(30)13-10-16-8-11-18(33-2)12-9-16)22(20)25(31)29(28-23)17-6-5-7-19(14-17)34-3/h5-9,11-12,14-15H,4,10,13H2,1-3H3,(H,27,30)
InChIKeyDWHVEAWJNIIIJI-UHFFFAOYSA-N
XLogP4.21
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl 5-acetamido-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 7502080
ethyl 5-[[2-(4-chlorophenyl)acetyl]amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819168
ethyl 5-(ethoxycarbonylamino)-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 7502087
ethyl 3-(4-methoxyphenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4600424
ethyl 5-[(2-benzylsulfanylacetyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819162
ethyl 3-(4-ethoxyphenyl)-4-oxo-5-(3-phenylpropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 16819293
ethyl 5-(2-ethylbutanoylamino)-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819076
ethyl 5-(butanoylamino)-3-(3-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 7502050
ethyl 3-(4-methoxyphenyl)-5-[[2-(3-methylphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 5059776
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-[(3,5-dimethylbenzoyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819096
ethyl 3-(3-methoxyphenyl)-5-[(3-methylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819094

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methoxyphenyl)-5-[3-(4-methoxyphenyl)propanoylamino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(3-methoxyphenyl)-5-[3-(4-methoxyphenyl)propanoylamino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 16819187) is ethyl 3-(3-methoxyphenyl)-5-[3-(4-methoxyphenyl)propanoylamino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(3-methoxyphenyl)-5-[3-(4-methoxyphenyl)propanoylamino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(3-methoxyphenyl)-5-[3-(4-methoxyphenyl)propanoylamino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2c(NC(=O)CCc3ccc(OC)cc3)scc12.
What is the InChIKey of ethyl 3-(3-methoxyphenyl)-5-[3-(4-methoxyphenyl)propanoylamino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is DWHVEAWJNIIIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O6S/c1-4-35-26(32)23-20-15-36-24(27-21(30)13-10-16-8-11-18(33-2)12-9-16)22(20)25(31)29(28-23)17-6-5-7-19(14-17)34-3/h5-9,11-12,14-15H,4,10,13H2,1-3H3,(H,27,30).
What are the key properties of ethyl 3-(3-methoxyphenyl)-5-[3-(4-methoxyphenyl)propanoylamino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(3-methoxyphenyl)-5-[3-(4-methoxyphenyl)propanoylamino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 507.57 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methoxyphenyl)-5-[3-(4-methoxyphenyl)propanoylamino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16819187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).