5-amino-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylic acid

C14H8F3N3O4S — CID 51041156

IUPAC5-amino-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylic acid
SMILESNc1scc2c(C(=O)O)nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c12
InChIInChI=1S/C14H8F3N3O4S/c15-14(16,17)24-7-3-1-6(2-4-7)20-12(21)9-8(5-25-11(9)18)10(19-20)13(22)23/h1-5H,18H2,(H,22,23)
InChIKeyYDIBDYOUTDFOHK-UHFFFAOYSA-N
MW371.30 g/mol
LogP2.63
Rot. Bonds3

About 5-amino-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylic acid

5-amino-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylic acid (PubChem CID 51041156) has the molecular formula C14H8F3N3O4S and a molecular weight of 371.30 g/mol. Its IUPAC name is 5-amino-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylic acid.

Molecular Properties

Compound Name5-amino-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylic acid
PubChem CID51041156
Molecular FormulaC14H8F3N3O4S
Molecular Weight371.30 g/mol
Exact Mass371.02
IUPAC Name5-amino-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylic acid
SMILESNc1scc2c(C(=O)O)nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c12
InChIInChI=1S/C14H8F3N3O4S/c15-14(16,17)24-7-3-1-6(2-4-7)20-12(21)9-8(5-25-11(9)18)10(19-20)13(22)23/h1-5H,18H2,(H,22,23)
InChIKeyYDIBDYOUTDFOHK-UHFFFAOYSA-N
XLogP2.63
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 5-amino-3-(4-methoxyphenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate
CID 719449
5-Amino-3-(4-methoxyphenyl)-7-methyl-4-oxo-1-thieno[3,4-d]pyridazinecarboxylic acid methyl ester
CID 736077
5-Amino-3,4-dihydro-3-(4-methoxyphenyl)-4-oxo-thieno[3,4-d]pyridazine-1-carboxylic acid
CID 9839953
Ethyl 5-Amino-3-(4-hydroxyphenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate
CID 25130167
Ethyl 3-(4-Acetoxyphenyl)-5-amino-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate
CID 25130170
5-Amino-3-(4-hydroxyphenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylic acid
CID 51040316
Ethyl 5-amino-4-oxo-3-(4-(trifluoromethylsulfonyloxy)phenyl)-3,4-dihydro-thieno[3,4-d]pyridazine-1-carboxylate
CID 25130524
Ethyl 5-amino-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
CID 33676606
Tert-butyl 5-amino-3-[4-(2-fluoroethoxy)phenyl]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 73349347
5-amino-N,N-diethyl-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxamide
CID 25181372
Tert-butyl 5-amino-3-(4-methoxyphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 44569020
5-amino-4-oxo-N-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxamide
CID 51040530

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylic acid?
The IUPAC name of 5-amino-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylic acid (CID 51041156) is 5-amino-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylic acid.
What is the SMILES notation for 5-amino-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylic acid?
The canonical SMILES for 5-amino-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylic acid is Nc1scc2c(C(=O)O)nn(-c3ccc(OC(F)(F)F)cc3)c(=O)c12.
What is the InChIKey of 5-amino-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylic acid?
The InChIKey is YDIBDYOUTDFOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O4S/c15-14(16,17)24-7-3-1-6(2-4-7)20-12(21)9-8(5-25-11(9)18)10(19-20)13(22)23/h1-5H,18H2,(H,22,23).
What are the key properties of 5-amino-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylic acid?
5-amino-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylic acid has a molecular weight of 371.30 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-oxo-3-[4-(trifluoromethoxy)phenyl]thieno[3,4-d]pyridazine-1-carboxylic acid is sourced from PubChem (CID 51041156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).