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

C24H19Cl2N3O5S — CID 3251508

IUPACethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)COc3ccc(Cl)cc3Cl)scc12
InChIInChI=1S/C24H19Cl2N3O5S/c1-3-33-24(32)21-16-12-35-22(27-19(30)11-34-18-9-6-14(25)10-17(18)26)20(16)23(31)29(28-21)15-7-4-13(2)5-8-15/h4-10,12H,3,11H2,1-2H3,(H,27,30)
InChIKeyBKGNWWHAZAKEMA-UHFFFAOYSA-N
MW532.41 g/mol
LogP5.26
Rot. Bonds7

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

ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 3251508) has the molecular formula C24H19Cl2N3O5S and a molecular weight of 532.41 g/mol. Its IUPAC name is ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID3251508
Molecular FormulaC24H19Cl2N3O5S
Molecular Weight532.41 g/mol
Exact Mass531.04
IUPAC Nameethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)COc3ccc(Cl)cc3Cl)scc12
InChIInChI=1S/C24H19Cl2N3O5S/c1-3-33-24(32)21-16-12-35-22(27-19(30)11-34-18-9-6-14(25)10-17(18)26)20(16)23(31)29(28-21)15-7-4-13(2)5-8-15/h4-10,12H,3,11H2,1-2H3,(H,27,30)
InChIKeyBKGNWWHAZAKEMA-UHFFFAOYSA-N
XLogP5.26
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.41
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 3-(4-bromophenyl)-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 121030753
ethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818954
ethyl 3-(4-chlorophenyl)-5-[(2-naphthalen-2-yloxyacetyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4522940
ethyl 3-(4-chlorophenyl)-4-oxo-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 4175203
ethyl 3-(4-chlorophenyl)-5-[(4-ethoxy-4-oxobutanoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3540440
ethyl 4-oxo-5-[(2-phenoxyacetyl)amino]-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 4181907
ethyl 3-(3,4-dimethylphenyl)-5-[[2-(2-methoxyphenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819441
ethyl 5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 121030891
ethyl 5-[(5-chloro-2-nitrobenzoyl)amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4606086
ethyl 5-[(2,4-dichlorobenzoyl)amino]-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819415
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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 3251508) is ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)COc3ccc(Cl)cc3Cl)scc12.
What is the InChIKey of ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is BKGNWWHAZAKEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O5S/c1-3-33-24(32)21-16-12-35-22(27-19(30)11-34-18-9-6-14(25)10-17(18)26)20(16)23(31)29(28-21)15-7-4-13(2)5-8-15/h4-10,12H,3,11H2,1-2H3,(H,27,30).
What are the key properties of ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 532.41 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 3251508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).