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

C22H15FN4O6S — CID 16818807

IUPACethyl 3-(3-fluorophenyl)-5-[(4-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(F)c2)c(=O)c2c(NC(=O)c3ccc([N+](=O)[O-])cc3)scc12
InChIInChI=1S/C22H15FN4O6S/c1-2-33-22(30)18-16-11-34-20(24-19(28)12-6-8-14(9-7-12)27(31)32)17(16)21(29)26(25-18)15-5-3-4-13(23)10-15/h3-11H,2H2,1H3,(H,24,28)
InChIKeyBJYQXLYKHYCGPR-UHFFFAOYSA-N
MW482.45 g/mol
LogP3.92
Rot. Bonds6

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

ethyl 3-(3-fluorophenyl)-5-[(4-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 16818807) has the molecular formula C22H15FN4O6S and a molecular weight of 482.45 g/mol. Its IUPAC name is ethyl 3-(3-fluorophenyl)-5-[(4-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-fluorophenyl)-5-[(4-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
PubChem CID16818807
Molecular FormulaC22H15FN4O6S
Molecular Weight482.45 g/mol
Exact Mass482.07
IUPAC Nameethyl 3-(3-fluorophenyl)-5-[(4-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(F)c2)c(=O)c2c(NC(=O)c3ccc([N+](=O)[O-])cc3)scc12
InChIInChI=1S/C22H15FN4O6S/c1-2-33-22(30)18-16-11-34-20(24-19(28)12-6-8-14(9-7-12)27(31)32)17(16)21(29)26(25-18)15-5-3-4-13(23)10-15/h3-11H,2H2,1H3,(H,24,28)
InChIKeyBJYQXLYKHYCGPR-UHFFFAOYSA-N
XLogP3.92
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.45
LogP ≤ 53.92
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 3-(3-fluorophenyl)-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818874
ethyl 3-(3-chlorophenyl)-5-[(3-fluorobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818923
ethyl 5-[(4-chloro-3-nitrobenzoyl)amino]-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818944
ethyl 3-(3-methylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 16818689
ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3639936
ethyl 3-(3-fluorophenyl)-5-(1H-indole-3-carbonylamino)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 121030996
ethyl 5-[(3,4-difluorobenzoyl)amino]-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3664362
ethyl 5-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-3-(3-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 121031015
ethyl 3-(3-fluorophenyl)-4-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 16818819
ethyl 3-(3-methoxyphenyl)-4-oxo-5-[(4-propan-2-yloxybenzoyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 16819104
ethyl 3-(3,4-dimethylphenyl)-4-oxo-5-[[4-(trifluoromethyl)benzoyl]amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 16819429
ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(3-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16819096

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-fluorophenyl)-5-[(4-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 3-(3-fluorophenyl)-5-[(4-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate (CID 16818807) is ethyl 3-(3-fluorophenyl)-5-[(4-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(3-fluorophenyl)-5-[(4-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 3-(3-fluorophenyl)-5-[(4-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2cccc(F)c2)c(=O)c2c(NC(=O)c3ccc([N+](=O)[O-])cc3)scc12.
What is the InChIKey of ethyl 3-(3-fluorophenyl)-5-[(4-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is BJYQXLYKHYCGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O6S/c1-2-33-22(30)18-16-11-34-20(24-19(28)12-6-8-14(9-7-12)27(31)32)17(16)21(29)26(25-18)15-5-3-4-13(23)10-15/h3-11H,2H2,1H3,(H,24,28).
What are the key properties of ethyl 3-(3-fluorophenyl)-5-[(4-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate?
ethyl 3-(3-fluorophenyl)-5-[(4-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 482.45 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-fluorophenyl)-5-[(4-nitrobenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 16818807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).