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

C13H14F3N3O3S — CID 176648411

IUPAC2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetic acid
SMILESCC(C)c1nn(CC(=O)O)c(=O)c2sc(NCC(F)(F)F)cc12
InChIInChI=1S/C13H14F3N3O3S/c1-6(2)10-7-3-8(17-5-13(14,15)16)23-11(7)12(22)19(18-10)4-9(20)21/h3,6,17H,4-5H2,1-2H3,(H,20,21)
InChIKeyHDVRDFWMXHQDLW-UHFFFAOYSA-N
MW349.33 g/mol
LogP2.64
Rot. Bonds5

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

2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetic acid (PubChem CID 176648411) has the molecular formula C13H14F3N3O3S and a molecular weight of 349.33 g/mol. Its IUPAC name is 2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetic acid
PubChem CID176648411
Molecular FormulaC13H14F3N3O3S
Molecular Weight349.33 g/mol
Exact Mass349.07
IUPAC Name2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetic acid
SMILESCC(C)c1nn(CC(=O)O)c(=O)c2sc(NCC(F)(F)F)cc12
InChIInChI=1S/C13H14F3N3O3S/c1-6(2)10-7-3-8(17-5-13(14,15)16)23-11(7)12(22)19(18-10)4-9(20)21/h3,6,17H,4-5H2,1-2H3,(H,20,21)
InChIKeyHDVRDFWMXHQDLW-UHFFFAOYSA-N
XLogP2.64
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetic acid?
The IUPAC name of 2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetic acid (CID 176648411) is 2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetic acid.
What is the SMILES notation for 2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetic acid?
The canonical SMILES for 2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetic acid is CC(C)c1nn(CC(=O)O)c(=O)c2sc(NCC(F)(F)F)cc12.
What is the InChIKey of 2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetic acid?
The InChIKey is HDVRDFWMXHQDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O3S/c1-6(2)10-7-3-8(17-5-13(14,15)16)23-11(7)12(22)19(18-10)4-9(20)21/h3,6,17H,4-5H2,1-2H3,(H,20,21).
What are the key properties of 2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetic acid?
2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetic acid has a molecular weight of 349.33 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-oxo-4-propan-2-yl-2-(2,2,2-trifluoroethylamino)thieno[2,3-d]pyridazin-6-yl]acetic acid is sourced from PubChem (CID 176648411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).