ethyl 3-(4-ethoxyphenyl)-4-oxo-5-(3-phenylpropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate

C26H25N3O5S — CID 16819293

IUPACethyl 3-(4-ethoxyphenyl)-4-oxo-5-(3-phenylpropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OCC)cc2)c(=O)c2c(NC(=O)CCc3ccccc3)scc12
InChIInChI=1S/C26H25N3O5S/c1-3-33-19-13-11-18(12-14-19)29-25(31)22-20(23(28-29)26(32)34-4-2)16-35-24(22)27-21(30)15-10-17-8-6-5-7-9-17/h5-9,11-14,16H,3-4,10,15H2,1-2H3,(H,27,30)
InChIKeyOUNMRBJIWFYRBQ-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.59
Rot. Bonds9

About ethyl 3-(4-ethoxyphenyl)-4-oxo-5-(3-phenylpropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate

ethyl 3-(4-ethoxyphenyl)-4-oxo-5-(3-phenylpropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16819293) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is ethyl 3-(4-ethoxyphenyl)-4-oxo-5-(3-phenylpropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-ethoxyphenyl)-4-oxo-5-(3-phenylpropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16819293
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Nameethyl 3-(4-ethoxyphenyl)-4-oxo-5-(3-phenylpropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OCC)cc2)c(=O)c2c(NC(=O)CCc3ccccc3)scc12
InChIInChI=1S/C26H25N3O5S/c1-3-33-19-13-11-18(12-14-19)29-25(31)22-20(23(28-29)26(32)34-4-2)16-35-24(22)27-21(30)15-10-17-8-6-5-7-9-17/h5-9,11-14,16H,3-4,10,15H2,1-2H3,(H,27,30)
InChIKeyOUNMRBJIWFYRBQ-UHFFFAOYSA-N
XLogP4.59
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-oxo-3-phenyl-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 4076412
ethyl 4-oxo-5-[(2-phenoxyacetyl)amino]-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 4181907
ethyl 3-(3-methoxyphenyl)-5-[3-(4-methoxyphenyl)propanoylamino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819187
ethyl 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 4137938
ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 4175203
ethyl 5-[(2-cyclopentylacetyl)amino]-3-(4-ethoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819203
ethyl 3-(4-methoxyphenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4600424
ethyl 5-(butanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 5101629
ethyl 5-[(2-naphthalen-2-yloxyacetyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3300668
ethyl 3-(4-chlorophenyl)-5-[(4-ethoxy-4-oxobutanoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3540440
ethyl 5-(3-chloropropanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4581083
ethyl 3-(4-methoxyphenyl)-5-[[2-(3-methylphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 5059776

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-ethoxyphenyl)-4-oxo-5-(3-phenylpropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(4-ethoxyphenyl)-4-oxo-5-(3-phenylpropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate (CID 16819293) is ethyl 3-(4-ethoxyphenyl)-4-oxo-5-(3-phenylpropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-ethoxyphenyl)-4-oxo-5-(3-phenylpropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(4-ethoxyphenyl)-4-oxo-5-(3-phenylpropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(OCC)cc2)c(=O)c2c(NC(=O)CCc3ccccc3)scc12.
What is the InChIKey of ethyl 3-(4-ethoxyphenyl)-4-oxo-5-(3-phenylpropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is OUNMRBJIWFYRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-3-33-19-13-11-18(12-14-19)29-25(31)22-20(23(28-29)26(32)34-4-2)16-35-24(22)27-21(30)15-10-17-8-6-5-7-9-17/h5-9,11-14,16H,3-4,10,15H2,1-2H3,(H,27,30).
What are the key properties of ethyl 3-(4-ethoxyphenyl)-4-oxo-5-(3-phenylpropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(4-ethoxyphenyl)-4-oxo-5-(3-phenylpropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 491.57 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-ethoxyphenyl)-4-oxo-5-(3-phenylpropanoylamino)thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16819293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).