ethyl 2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetate

C15H18F3N3O3S — CID 176648382

IUPACethyl 2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetate
SMILESCCOC(=O)Cn1nc(C(C)C)c2cc(NCC(F)(F)F)sc2c1=O
InChIInChI=1S/C15H18F3N3O3S/c1-4-24-11(22)6-21-14(23)13-9(12(20-21)8(2)3)5-10(25-13)19-7-15(16,17)18/h5,8,19H,4,6-7H2,1-3H3
InChIKeyPJNLFYYHFXYHSH-UHFFFAOYSA-N
MW377.39 g/mol
LogP3.12
Rot. Bonds6

About ethyl 2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetate

ethyl 2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetate (PubChem CID 176648382) has the molecular formula C15H18F3N3O3S and a molecular weight of 377.39 g/mol. Its IUPAC name is ethyl 2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetate
PubChem CID176648382
Molecular FormulaC15H18F3N3O3S
Molecular Weight377.39 g/mol
Exact Mass377.10
IUPAC Nameethyl 2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetate
SMILESCCOC(=O)Cn1nc(C(C)C)c2cc(NCC(F)(F)F)sc2c1=O
InChIInChI=1S/C15H18F3N3O3S/c1-4-24-11(22)6-21-14(23)13-9(12(20-21)8(2)3)5-10(25-13)19-7-15(16,17)18/h5,8,19H,4,6-7H2,1-3H3
InChIKeyPJNLFYYHFXYHSH-UHFFFAOYSA-N
XLogP3.12
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetate?
The IUPAC name of ethyl 2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetate (CID 176648382) is ethyl 2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetate?
The canonical SMILES for ethyl 2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetate is CCOC(=O)Cn1nc(C(C)C)c2cc(NCC(F)(F)F)sc2c1=O.
What is the InChIKey of ethyl 2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetate?
The InChIKey is PJNLFYYHFXYHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O3S/c1-4-24-11(22)6-21-14(23)13-9(12(20-21)8(2)3)5-10(25-13)19-7-15(16,17)18/h5,8,19H,4,6-7H2,1-3H3.
What are the key properties of ethyl 2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetate?
ethyl 2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetate has a molecular weight of 377.39 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetate is sourced from PubChem (CID 176648382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).