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

C22H18FN3O5S — CID 121030974

IUPACethyl 5-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)c3cc(C)oc3C)scc12
InChIInChI=1S/C22H18FN3O5S/c1-4-30-22(29)18-14-10-32-20(24-19(27)13-9-11(2)31-12(13)3)17(14)21(28)26(25-18)16-8-6-5-7-15(16)23/h5-10H,4H2,1-3H3,(H,24,27)
InChIKeyUPRJGNVUGIMEAW-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.23
Rot. Bonds5

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

ethyl 5-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 121030974) has the molecular formula C22H18FN3O5S and a molecular weight of 455.47 g/mol. Its IUPAC name is ethyl 5-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID121030974
Molecular FormulaC22H18FN3O5S
Molecular Weight455.47 g/mol
Exact Mass455.10
IUPAC Nameethyl 5-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)c3cc(C)oc3C)scc12
InChIInChI=1S/C22H18FN3O5S/c1-4-30-22(29)18-14-10-32-20(24-19(27)13-9-11(2)31-12(13)3)17(14)21(28)26(25-18)16-8-6-5-7-15(16)23/h5-10H,4H2,1-3H3,(H,24,27)
InChIKeyUPRJGNVUGIMEAW-UHFFFAOYSA-N
XLogP4.23
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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 3-(2-fluorophenyl)-5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 121030982
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 5-[(2-ethoxyacetyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818417
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-methylimidazo[1,2-a]pyridine-3-carbonyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 121030983
ethyl 3-(2-fluorophenyl)-4-oxo-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 44892909
ethyl 3-(2-fluorophenyl)-5-[[2-(4-nitrophenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818498
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-(4-fluorophenyl)-5-(naphthalene-1-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3255947

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 121030974) is ethyl 5-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)c3cc(C)oc3C)scc12.
What is the InChIKey of ethyl 5-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is UPRJGNVUGIMEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O5S/c1-4-30-22(29)18-14-10-32-20(24-19(27)13-9-11(2)31-12(13)3)17(14)21(28)26(25-18)16-8-6-5-7-15(16)23/h5-10H,4H2,1-3H3,(H,24,27).
What are the key properties of ethyl 5-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 455.47 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 121030974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).