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

C16H12F3N3O3S — CID 2288678

IUPACethyl 5-amino-4-oxo-3-[3-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)c2c(N)scc12
InChIInChI=1S/C16H12F3N3O3S/c1-2-25-15(24)12-10-7-26-13(20)11(10)14(23)22(21-12)9-5-3-4-8(6-9)16(17,18)19/h3-7H,2,20H2,1H3
InChIKeyXUATXCIYBLCUER-UHFFFAOYSA-N
MW383.35 g/mol
LogP3.22
Rot. Bonds3

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

ethyl 5-amino-4-oxo-3-[3-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate (PubChem CID 2288678) has the molecular formula C16H12F3N3O3S and a molecular weight of 383.35 g/mol. Its IUPAC name is ethyl 5-amino-4-oxo-3-[3-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-oxo-3-[3-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
PubChem CID2288678
Molecular FormulaC16H12F3N3O3S
Molecular Weight383.35 g/mol
Exact Mass383.06
IUPAC Nameethyl 5-amino-4-oxo-3-[3-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)c2c(N)scc12
InChIInChI=1S/C16H12F3N3O3S/c1-2-25-15(24)12-10-7-26-13(20)11(10)14(23)22(21-12)9-5-3-4-8(6-9)16(17,18)19/h3-7H,2,20H2,1H3
InChIKeyXUATXCIYBLCUER-UHFFFAOYSA-N
XLogP3.22
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-Amino-4-oxo-3-phenyl-1-thieno[3,4-d]pyridazinecarboxylic acid
CID 9795907
Ethyl 5-acetamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 2814251
Ethyl 5-amino-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 686852
Ethyl 5-amino-3-(4-methylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 3153302
Ethyl 5-amino-4-oxo-3-phenyl-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate
CID 647821
5-Amino-3-(2-methylphenyl)-4-oxo-1-thieno[3,4-d]pyridazinecarboxylic acid ethyl ester
CID 892976
Ethyl 5-amino-3-(4-iodophenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate
CID 25130168
Ethyl 5-amino-3-(3-chlorophenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate
CID 25099163
Ethyl 5-amino-3-(4-chlorophenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate
CID 753455
Ethyl 5-amino-3-(3,4-dimethylphenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 798725
Ethyl 5-Amino-4-oxo-3-(4-(trifluoromethyl)phenyl)-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate
CID 25130523
Isopropyl 5-amino-3-(4-chlorophenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate
CID 46222477

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-oxo-3-[3-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
The IUPAC name of ethyl 5-amino-4-oxo-3-[3-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate (CID 2288678) is ethyl 5-amino-4-oxo-3-[3-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-oxo-3-[3-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
The canonical SMILES for ethyl 5-amino-4-oxo-3-[3-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate is CCOC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)c2c(N)scc12.
What is the InChIKey of ethyl 5-amino-4-oxo-3-[3-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
The InChIKey is XUATXCIYBLCUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3S/c1-2-25-15(24)12-10-7-26-13(20)11(10)14(23)22(21-12)9-5-3-4-8(6-9)16(17,18)19/h3-7H,2,20H2,1H3.
What are the key properties of ethyl 5-amino-4-oxo-3-[3-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate?
ethyl 5-amino-4-oxo-3-[3-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate has a molecular weight of 383.35 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-oxo-3-[3-(trifluoromethyl)phenyl]thieno[3,4-d]pyridazine-1-carboxylate is sourced from PubChem (CID 2288678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).