ethyl 4-oxo-5-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate

C21H14F3N5O4S — CID 121031069

IUPACethyl 4-oxo-5-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)c2c(NC(=O)c3cnccn3)scc12
InChIInChI=1S/C21H14F3N5O4S/c1-2-33-20(32)16-13-10-34-18(27-17(30)14-9-25-7-8-26-14)15(13)19(31)29(28-16)12-5-3-11(4-6-12)21(22,23)24/h3-10H,2H2,1H3,(H,27,30)
InChIKeyMLZVBZLZOIGYLF-UHFFFAOYSA-N
MW489.44 g/mol
LogP3.68
Rot. Bonds5

About ethyl 4-oxo-5-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate

ethyl 4-oxo-5-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 121031069) has the molecular formula C21H14F3N5O4S and a molecular weight of 489.44 g/mol. Its IUPAC name is ethyl 4-oxo-5-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-5-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID121031069
Molecular FormulaC21H14F3N5O4S
Molecular Weight489.44 g/mol
Exact Mass489.07
IUPAC Nameethyl 4-oxo-5-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)c2c(NC(=O)c3cnccn3)scc12
InChIInChI=1S/C21H14F3N5O4S/c1-2-33-20(32)16-13-10-34-18(27-17(30)14-9-25-7-8-26-14)15(13)19(31)29(28-16)12-5-3-11(4-6-12)21(22,23)24/h3-10H,2H2,1H3,(H,27,30)
InChIKeyMLZVBZLZOIGYLF-UHFFFAOYSA-N
XLogP3.68
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-5-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 4-oxo-5-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate (CID 121031069) is ethyl 4-oxo-5-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 4-oxo-5-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 4-oxo-5-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)c2c(NC(=O)c3cnccn3)scc12.
What is the InChIKey of ethyl 4-oxo-5-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is MLZVBZLZOIGYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O4S/c1-2-33-20(32)16-13-10-34-18(27-17(30)14-9-25-7-8-26-14)15(13)19(31)29(28-16)12-5-3-11(4-6-12)21(22,23)24/h3-10H,2H2,1H3,(H,27,30).
What are the key properties of ethyl 4-oxo-5-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 4-oxo-5-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 489.44 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-5-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 121031069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).