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

C25H22ClN3O5S — CID 3632770

IUPACethyl 3-(4-chlorophenyl)-5-[[2-(4-ethoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)Cc3ccc(OCC)cc3)scc12
InChIInChI=1S/C25H22ClN3O5S/c1-3-33-18-11-5-15(6-12-18)13-20(30)27-23-21-19(14-35-23)22(25(32)34-4-2)28-29(24(21)31)17-9-7-16(26)8-10-17/h5-12,14H,3-4,13H2,1-2H3,(H,27,30)
InChIKeyQUZLNPRORDFRMJ-UHFFFAOYSA-N
MW511.99 g/mol
LogP4.86
Rot. Bonds8

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

ethyl 3-(4-chlorophenyl)-5-[[2-(4-ethoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 3632770) has the molecular formula C25H22ClN3O5S and a molecular weight of 511.99 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-5-[[2-(4-ethoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-5-[[2-(4-ethoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID3632770
Molecular FormulaC25H22ClN3O5S
Molecular Weight511.99 g/mol
Exact Mass511.10
IUPAC Nameethyl 3-(4-chlorophenyl)-5-[[2-(4-ethoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)Cc3ccc(OCC)cc3)scc12
InChIInChI=1S/C25H22ClN3O5S/c1-3-33-18-11-5-15(6-12-18)13-20(30)27-23-21-19(14-35-23)22(25(32)34-4-2)28-29(24(21)31)17-9-7-16(26)8-10-17/h5-12,14H,3-4,13H2,1-2H3,(H,27,30)
InChIKeyQUZLNPRORDFRMJ-UHFFFAOYSA-N
XLogP4.86
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.99
LogP ≤ 54.86
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)-5-[[2-(4-ethoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-5-[[2-(4-ethoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 3632770) is ethyl 3-(4-chlorophenyl)-5-[[2-(4-ethoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-5-[[2-(4-ethoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-5-[[2-(4-ethoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)Cc3ccc(OCC)cc3)scc12.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-5-[[2-(4-ethoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is QUZLNPRORDFRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O5S/c1-3-33-18-11-5-15(6-12-18)13-20(30)27-23-21-19(14-35-23)22(25(32)34-4-2)28-29(24(21)31)17-9-7-16(26)8-10-17/h5-12,14H,3-4,13H2,1-2H3,(H,27,30).
What are the key properties of ethyl 3-(4-chlorophenyl)-5-[[2-(4-ethoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(4-chlorophenyl)-5-[[2-(4-ethoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 511.99 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-5-[[2-(4-ethoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 3632770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).