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

C25H22FN3O5S — CID 16819450

IUPACethyl 3-(3,4-dimethylphenyl)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)c2c(NC(=O)COc3ccc(F)cc3)scc12
InChIInChI=1S/C25H22FN3O5S/c1-4-33-25(32)22-19-13-35-23(27-20(30)12-34-18-9-6-16(26)7-10-18)21(19)24(31)29(28-22)17-8-5-14(2)15(3)11-17/h5-11,13H,4,12H2,1-3H3,(H,27,30)
InChIKeyCYLDAJUVXIEAMY-UHFFFAOYSA-N
MW495.53 g/mol
LogP4.40
Rot. Bonds7

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

ethyl 3-(3,4-dimethylphenyl)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16819450) has the molecular formula C25H22FN3O5S and a molecular weight of 495.53 g/mol. Its IUPAC name is ethyl 3-(3,4-dimethylphenyl)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3,4-dimethylphenyl)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16819450
Molecular FormulaC25H22FN3O5S
Molecular Weight495.53 g/mol
Exact Mass495.13
IUPAC Nameethyl 3-(3,4-dimethylphenyl)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)c2c(NC(=O)COc3ccc(F)cc3)scc12
InChIInChI=1S/C25H22FN3O5S/c1-4-33-25(32)22-19-13-35-23(27-20(30)12-34-18-9-6-16(26)7-10-18)21(19)24(31)29(28-22)17-8-5-14(2)15(3)11-17/h5-11,13H,4,12H2,1-3H3,(H,27,30)
InChIKeyCYLDAJUVXIEAMY-UHFFFAOYSA-N
XLogP4.40
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 3-(3,4-dimethylphenyl)-5-[[2-(2-methoxyphenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819441
ethyl 4-oxo-5-[(2-phenoxyacetyl)amino]-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 4181907
ethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818954
ethyl 5-(4-chlorobutanoylamino)-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819383
ethyl 3-(3,4-dimethylphenyl)-5-(3-methylbutanoylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819368
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 5-(3-chloropropanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4581083
ethyl 3-(3-methoxyphenyl)-4-oxo-5-[[2-(4-propan-2-ylphenoxy)acetyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 16819158
ethyl 3-(2-fluorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 16818475
ethyl 3-(4-chlorophenyl)-5-[(2-naphthalen-2-yloxyacetyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4522940
ethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 16819429

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dimethylphenyl)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(3,4-dimethylphenyl)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 16819450) is ethyl 3-(3,4-dimethylphenyl)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(3,4-dimethylphenyl)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(3,4-dimethylphenyl)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(C)c(C)c2)c(=O)c2c(NC(=O)COc3ccc(F)cc3)scc12.
What is the InChIKey of ethyl 3-(3,4-dimethylphenyl)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is CYLDAJUVXIEAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O5S/c1-4-33-25(32)22-19-13-35-23(27-20(30)12-34-18-9-6-16(26)7-10-18)21(19)24(31)29(28-22)17-8-5-14(2)15(3)11-17/h5-11,13H,4,12H2,1-3H3,(H,27,30).
What are the key properties of ethyl 3-(3,4-dimethylphenyl)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(3,4-dimethylphenyl)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 495.53 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dimethylphenyl)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16819450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).