ethyl 5-amino-4-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate

C16H12F3N3O6S2 — CID 25130524

IUPACethyl 5-amino-4-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c(=O)c2c(N)scc12
InChIInChI=1S/C16H12F3N3O6S2/c1-2-27-15(24)12-10-7-29-13(20)11(10)14(23)22(21-12)8-3-5-9(6-4-8)28-30(25,26)16(17,18)19/h3-7H,2,20H2,1H3
InChIKeyOBLPMIOAEQMPMT-UHFFFAOYSA-N
MW463.42 g/mol
LogP2.43
Rot. Bonds5

About ethyl 5-amino-4-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate

ethyl 5-amino-4-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 25130524) has the molecular formula C16H12F3N3O6S2 and a molecular weight of 463.42 g/mol. Its IUPAC name is ethyl 5-amino-4-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID25130524
Molecular FormulaC16H12F3N3O6S2
Molecular Weight463.42 g/mol
Exact Mass463.01
IUPAC Nameethyl 5-amino-4-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c(=O)c2c(N)scc12
InChIInChI=1S/C16H12F3N3O6S2/c1-2-27-15(24)12-10-7-29-13(20)11(10)14(23)22(21-12)8-3-5-9(6-4-8)28-30(25,26)16(17,18)19/h3-7H,2,20H2,1H3
InChIKeyOBLPMIOAEQMPMT-UHFFFAOYSA-N
XLogP2.43
TPSA130.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-amino-4-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate (CID 25130524) is ethyl 5-amino-4-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-amino-4-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2)c(=O)c2c(N)scc12.
What is the InChIKey of ethyl 5-amino-4-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is OBLPMIOAEQMPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O6S2/c1-2-27-15(24)12-10-7-29-13(20)11(10)14(23)22(21-12)8-3-5-9(6-4-8)28-30(25,26)16(17,18)19/h3-7H,2,20H2,1H3.
What are the key properties of ethyl 5-amino-4-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-amino-4-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 463.42 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 25130524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).