ethyl 3-amino-4-cyclobutyl-6-(trifluoromethylsulfonyloxy)thieno[2,3-b]pyridine-2-carboxylate

C15H15F3N2O5S2 — CID 172583450

IUPACethyl 3-amino-4-cyclobutyl-6-(trifluoromethylsulfonyloxy)thieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nc(OS(=O)(=O)C(F)(F)F)cc(C3CCC3)c2c1N
InChIInChI=1S/C15H15F3N2O5S2/c1-2-24-14(21)12-11(19)10-8(7-4-3-5-7)6-9(20-13(10)26-12)25-27(22,23)15(16,17)18/h6-7H,2-5,19H2,1H3
InChIKeyQHELAYXGAGFCAJ-UHFFFAOYSA-N
MW424.42 g/mol
LogP3.55
Rot. Bonds5

About ethyl 3-amino-4-cyclobutyl-6-(trifluoromethylsulfonyloxy)thieno[2,3-b]pyridine-2-carboxylate

ethyl 3-amino-4-cyclobutyl-6-(trifluoromethylsulfonyloxy)thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 172583450) has the molecular formula C15H15F3N2O5S2 and a molecular weight of 424.42 g/mol. Its IUPAC name is ethyl 3-amino-4-cyclobutyl-6-(trifluoromethylsulfonyloxy)thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-cyclobutyl-6-(trifluoromethylsulfonyloxy)thieno[2,3-b]pyridine-2-carboxylate
PubChem CID172583450
Molecular FormulaC15H15F3N2O5S2
Molecular Weight424.42 g/mol
Exact Mass424.04
IUPAC Nameethyl 3-amino-4-cyclobutyl-6-(trifluoromethylsulfonyloxy)thieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2nc(OS(=O)(=O)C(F)(F)F)cc(C3CCC3)c2c1N
InChIInChI=1S/C15H15F3N2O5S2/c1-2-24-14(21)12-11(19)10-8(7-4-3-5-7)6-9(20-13(10)26-12)25-27(22,23)15(16,17)18/h6-7H,2-5,19H2,1H3
InChIKeyQHELAYXGAGFCAJ-UHFFFAOYSA-N
XLogP3.55
TPSA108.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-cyclobutyl-6-(trifluoromethylsulfonyloxy)thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-cyclobutyl-6-(trifluoromethylsulfonyloxy)thieno[2,3-b]pyridine-2-carboxylate (CID 172583450) is ethyl 3-amino-4-cyclobutyl-6-(trifluoromethylsulfonyloxy)thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-cyclobutyl-6-(trifluoromethylsulfonyloxy)thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-cyclobutyl-6-(trifluoromethylsulfonyloxy)thieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2nc(OS(=O)(=O)C(F)(F)F)cc(C3CCC3)c2c1N.
What is the InChIKey of ethyl 3-amino-4-cyclobutyl-6-(trifluoromethylsulfonyloxy)thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is QHELAYXGAGFCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O5S2/c1-2-24-14(21)12-11(19)10-8(7-4-3-5-7)6-9(20-13(10)26-12)25-27(22,23)15(16,17)18/h6-7H,2-5,19H2,1H3.
What are the key properties of ethyl 3-amino-4-cyclobutyl-6-(trifluoromethylsulfonyloxy)thieno[2,3-b]pyridine-2-carboxylate?
ethyl 3-amino-4-cyclobutyl-6-(trifluoromethylsulfonyloxy)thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 424.42 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-cyclobutyl-6-(trifluoromethylsulfonyloxy)thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 172583450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).