ethyl 5-[(2-ethoxyacetyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

C19H18FN3O5S — CID 16818417

IUPACethyl 5-[(2-ethoxyacetyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOCC(=O)Nc1scc2c(C(=O)OCC)nn(-c3ccccc3F)c(=O)c12
InChIInChI=1S/C19H18FN3O5S/c1-3-27-9-14(24)21-17-15-11(10-29-17)16(19(26)28-4-2)22-23(18(15)25)13-8-6-5-7-12(13)20/h5-8,10H,3-4,9H2,1-2H3,(H,21,24)
InChIKeyPXAGUWWYTUOMGI-UHFFFAOYSA-N
MW419.43 g/mol
LogP2.74
Rot. Bonds7

About ethyl 5-[(2-ethoxyacetyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate

ethyl 5-[(2-ethoxyacetyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16818417) has the molecular formula C19H18FN3O5S and a molecular weight of 419.43 g/mol. Its IUPAC name is ethyl 5-[(2-ethoxyacetyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-ethoxyacetyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16818417
Molecular FormulaC19H18FN3O5S
Molecular Weight419.43 g/mol
Exact Mass419.10
IUPAC Nameethyl 5-[(2-ethoxyacetyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOCC(=O)Nc1scc2c(C(=O)OCC)nn(-c3ccccc3F)c(=O)c12
InChIInChI=1S/C19H18FN3O5S/c1-3-27-9-14(24)21-17-15-11(10-29-17)16(19(26)28-4-2)22-23(18(15)25)13-8-6-5-7-12(13)20/h5-8,10H,3-4,9H2,1-2H3,(H,21,24)
InChIKeyPXAGUWWYTUOMGI-UHFFFAOYSA-N
XLogP2.74
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-(2-fluorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 16818475
ethyl 3-(2-fluorophenyl)-5-[(2-methylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818423
ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818426
ethyl 5-[(4-tert-butylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818428
ethyl 5-[(4-bromobenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818451
ethyl 3-(2-fluorophenyl)-5-[[2-(4-nitrophenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818498
ethyl 5-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 121030974
ethyl 3-(2-fluorophenyl)-5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 121030982
ethyl 3-(2-fluorophenyl)-5-[(2-methylimidazo[1,2-a]pyridine-3-carbonyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 121030983
ethyl 3-(2-fluorophenyl)-5-[[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818515
ethyl 3-(2-fluorophenyl)-5-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818517
ethyl 4-oxo-3-phenyl-5-(propanoylamino)thieno[3,4-d]pyridazine-1-carboxylate
CID 4137938

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-ethoxyacetyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-[(2-ethoxyacetyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 16818417) is ethyl 5-[(2-ethoxyacetyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(2-ethoxyacetyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[(2-ethoxyacetyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOCC(=O)Nc1scc2c(C(=O)OCC)nn(-c3ccccc3F)c(=O)c12.
What is the InChIKey of ethyl 5-[(2-ethoxyacetyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is PXAGUWWYTUOMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O5S/c1-3-27-9-14(24)21-17-15-11(10-29-17)16(19(26)28-4-2)22-23(18(15)25)13-8-6-5-7-12(13)20/h5-8,10H,3-4,9H2,1-2H3,(H,21,24).
What are the key properties of ethyl 5-[(2-ethoxyacetyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[(2-ethoxyacetyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 419.43 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-ethoxyacetyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16818417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).