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

C23H17FN4O6S — CID 16818498

IUPACethyl 3-(2-fluorophenyl)-5-[[2-(4-nitrophenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)Cc3ccc([N+](=O)[O-])cc3)scc12
InChIInChI=1S/C23H17FN4O6S/c1-2-34-23(31)20-15-12-35-21(25-18(29)11-13-7-9-14(10-8-13)28(32)33)19(15)22(30)27(26-20)17-6-4-3-5-16(17)24/h3-10,12H,2,11H2,1H3,(H,25,29)
InChIKeyPRJGTOZFHGIURR-UHFFFAOYSA-N
MW496.48 g/mol
LogP3.85
Rot. Bonds7

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

ethyl 3-(2-fluorophenyl)-5-[[2-(4-nitrophenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16818498) has the molecular formula C23H17FN4O6S and a molecular weight of 496.48 g/mol. Its IUPAC name is ethyl 3-(2-fluorophenyl)-5-[[2-(4-nitrophenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-fluorophenyl)-5-[[2-(4-nitrophenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16818498
Molecular FormulaC23H17FN4O6S
Molecular Weight496.48 g/mol
Exact Mass496.09
IUPAC Nameethyl 3-(2-fluorophenyl)-5-[[2-(4-nitrophenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)Cc3ccc([N+](=O)[O-])cc3)scc12
InChIInChI=1S/C23H17FN4O6S/c1-2-34-23(31)20-15-12-35-21(25-18(29)11-13-7-9-14(10-8-13)28(32)33)19(15)22(30)27(26-20)17-6-4-3-5-16(17)24/h3-10,12H,2,11H2,1H3,(H,25,29)
InChIKeyPRJGTOZFHGIURR-UHFFFAOYSA-N
XLogP3.85
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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 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 4-oxo-3-phenyl-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 4076412
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-(4-chlorophenyl)-4-oxo-5-[(2-phenylacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 4175203
ethyl 5-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 121030974
ethyl 3-(3-fluorophenyl)-5-[(4-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818807
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-methoxyphenyl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 4600424

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-fluorophenyl)-5-[[2-(4-nitrophenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(2-fluorophenyl)-5-[[2-(4-nitrophenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 16818498) is ethyl 3-(2-fluorophenyl)-5-[[2-(4-nitrophenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(2-fluorophenyl)-5-[[2-(4-nitrophenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(2-fluorophenyl)-5-[[2-(4-nitrophenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)Cc3ccc([N+](=O)[O-])cc3)scc12.
What is the InChIKey of ethyl 3-(2-fluorophenyl)-5-[[2-(4-nitrophenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is PRJGTOZFHGIURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O6S/c1-2-34-23(31)20-15-12-35-21(25-18(29)11-13-7-9-14(10-8-13)28(32)33)19(15)22(30)27(26-20)17-6-4-3-5-16(17)24/h3-10,12H,2,11H2,1H3,(H,25,29).
What are the key properties of ethyl 3-(2-fluorophenyl)-5-[[2-(4-nitrophenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(2-fluorophenyl)-5-[[2-(4-nitrophenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 496.48 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-fluorophenyl)-5-[[2-(4-nitrophenyl)acetyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16818498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).