ethyl 3-(4-chlorophenyl)-5-[(4-ethoxy-4-oxobutanoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C21H20ClN3O6S — CID 3540440

IUPACethyl 3-(4-chlorophenyl)-5-[(4-ethoxy-4-oxobutanoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)CCC(=O)Nc1scc2c(C(=O)OCC)nn(-c3ccc(Cl)cc3)c(=O)c12
InChIInChI=1S/C21H20ClN3O6S/c1-3-30-16(27)10-9-15(26)23-19-17-14(11-32-19)18(21(29)31-4-2)24-25(20(17)28)13-7-5-12(22)6-8-13/h5-8,11H,3-4,9-10H2,1-2H3,(H,23,26)
InChIKeyCSTDLKWLQXEGFC-UHFFFAOYSA-N
MW477.93 g/mol
LogP3.56
Rot. Bonds8

About ethyl 3-(4-chlorophenyl)-5-[(4-ethoxy-4-oxobutanoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate

ethyl 3-(4-chlorophenyl)-5-[(4-ethoxy-4-oxobutanoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 3540440) has the molecular formula C21H20ClN3O6S and a molecular weight of 477.93 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-5-[(4-ethoxy-4-oxobutanoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-5-[(4-ethoxy-4-oxobutanoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID3540440
Molecular FormulaC21H20ClN3O6S
Molecular Weight477.93 g/mol
Exact Mass477.08
IUPAC Nameethyl 3-(4-chlorophenyl)-5-[(4-ethoxy-4-oxobutanoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)CCC(=O)Nc1scc2c(C(=O)OCC)nn(-c3ccc(Cl)cc3)c(=O)c12
InChIInChI=1S/C21H20ClN3O6S/c1-3-30-16(27)10-9-15(26)23-19-17-14(11-32-19)18(21(29)31-4-2)24-25(20(17)28)13-7-5-12(22)6-8-13/h5-8,11H,3-4,9-10H2,1-2H3,(H,23,26)
InChIKeyCSTDLKWLQXEGFC-UHFFFAOYSA-N
XLogP3.56
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 4175203
ethyl 3-(4-chlorophenyl)-5-[[(2S)-2-chloropropanoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 41043691
ethyl 5-benzamido-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4289387
ethyl 3-(4-chlorophenyl)-5-[(2-naphthalen-1-ylacetyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4571194
ethyl 5-(butanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 5101629
ethyl 5-[[(Z)-but-2-enoyl]amino]-3-(4-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16812343
ethyl 5-(3-chloropropanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4581083
ethyl 5-(4-chlorobutanoylamino)-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 16818546
ethyl 5-[(2-chloroacetyl)amino]-4-oxo-3-(4-propan-2-ylphenyl)thieno[3,4-d]pyridazine-1-carboxylate
CID 16818544
ethyl 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 4137938
ethyl 3-(4-chlorophenyl)-5-[(2-naphthalen-2-yloxyacetyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4522940
ethyl 3-(4-chlorophenyl)-5-[(2-ethoxybenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 5214687

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-5-[(4-ethoxy-4-oxobutanoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-5-[(4-ethoxy-4-oxobutanoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 3540440) is ethyl 3-(4-chlorophenyl)-5-[(4-ethoxy-4-oxobutanoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-5-[(4-ethoxy-4-oxobutanoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-5-[(4-ethoxy-4-oxobutanoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)CCC(=O)Nc1scc2c(C(=O)OCC)nn(-c3ccc(Cl)cc3)c(=O)c12.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-5-[(4-ethoxy-4-oxobutanoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is CSTDLKWLQXEGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O6S/c1-3-30-16(27)10-9-15(26)23-19-17-14(11-32-19)18(21(29)31-4-2)24-25(20(17)28)13-7-5-12(22)6-8-13/h5-8,11H,3-4,9-10H2,1-2H3,(H,23,26).
What are the key properties of ethyl 3-(4-chlorophenyl)-5-[(4-ethoxy-4-oxobutanoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(4-chlorophenyl)-5-[(4-ethoxy-4-oxobutanoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 477.93 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-5-[(4-ethoxy-4-oxobutanoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 3540440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).