ethyl 3-(2-fluorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate

C23H18FN3O5S — CID 16818475

IUPACethyl 3-(2-fluorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)COc3ccccc3)scc12
InChIInChI=1S/C23H18FN3O5S/c1-2-31-23(30)20-15-13-33-21(25-18(28)12-32-14-8-4-3-5-9-14)19(15)22(29)27(26-20)17-11-7-6-10-16(17)24/h3-11,13H,2,12H2,1H3,(H,25,28)
InChIKeyJKSBTXCHXMIQOZ-UHFFFAOYSA-N
MW467.48 g/mol
LogP3.78
Rot. Bonds7

About ethyl 3-(2-fluorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate

ethyl 3-(2-fluorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16818475) has the molecular formula C23H18FN3O5S and a molecular weight of 467.48 g/mol. Its IUPAC name is ethyl 3-(2-fluorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-fluorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16818475
Molecular FormulaC23H18FN3O5S
Molecular Weight467.48 g/mol
Exact Mass467.10
IUPAC Nameethyl 3-(2-fluorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)COc3ccccc3)scc12
InChIInChI=1S/C23H18FN3O5S/c1-2-31-23(30)20-15-13-33-21(25-18(28)12-32-14-8-4-3-5-9-14)19(15)22(29)27(26-20)17-11-7-6-10-16(17)24/h3-11,13H,2,12H2,1H3,(H,25,28)
InChIKeyJKSBTXCHXMIQOZ-UHFFFAOYSA-N
XLogP3.78
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-[(2-ethoxyacetyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818417
ethyl 4-oxo-5-[(2-phenoxyacetyl)amino]-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 4181907
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-naphthalen-2-yloxyacetyl)amino]-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3300668
ethyl 3-(3,4-dimethylphenyl)-5-[[2-(4-fluorophenoxy)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819450
ethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818954
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-fluorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(2-fluorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate (CID 16818475) is ethyl 3-(2-fluorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(2-fluorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(2-fluorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)COc3ccccc3)scc12.
What is the InChIKey of ethyl 3-(2-fluorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is JKSBTXCHXMIQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O5S/c1-2-31-23(30)20-15-13-33-21(25-18(28)12-32-14-8-4-3-5-9-14)19(15)22(29)27(26-20)17-11-7-6-10-16(17)24/h3-11,13H,2,12H2,1H3,(H,25,28).
What are the key properties of ethyl 3-(2-fluorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(2-fluorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 467.48 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-fluorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16818475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).