(2-amino-2-oxoethyl) 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate

C16H11F3N2O3S2 — CID 2414624

IUPAC(2-amino-2-oxoethyl) 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
SMILESCc1c(C(=O)OCC(N)=O)sc2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIInChI=1S/C16H11F3N2O3S2/c1-7-12-8(16(17,18)19)5-9(10-3-2-4-25-10)21-14(12)26-13(7)15(23)24-6-11(20)22/h2-5H,6H2,1H3,(H2,20,22)
InChIKeyDETYFNXQBIHVGF-UHFFFAOYSA-N
MW400.40 g/mol
LogP3.99
Rot. Bonds4

About (2-amino-2-oxoethyl) 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate

(2-amino-2-oxoethyl) 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 2414624) has the molecular formula C16H11F3N2O3S2 and a molecular weight of 400.40 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
PubChem CID2414624
Molecular FormulaC16H11F3N2O3S2
Molecular Weight400.40 g/mol
Exact Mass400.02
IUPAC Name(2-amino-2-oxoethyl) 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
SMILESCc1c(C(=O)OCC(N)=O)sc2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIInChI=1S/C16H11F3N2O3S2/c1-7-12-8(16(17,18)19)5-9(10-3-2-4-25-10)21-14(12)26-13(7)15(23)24-6-11(20)22/h2-5H,6H2,1H3,(H2,20,22)
InChIKeyDETYFNXQBIHVGF-UHFFFAOYSA-N
XLogP3.99
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of (2-amino-2-oxoethyl) 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate (CID 2414624) is (2-amino-2-oxoethyl) 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for (2-amino-2-oxoethyl) 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for (2-amino-2-oxoethyl) 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate is Cc1c(C(=O)OCC(N)=O)sc2nc(-c3cccs3)cc(C(F)(F)F)c12.
What is the InChIKey of (2-amino-2-oxoethyl) 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is DETYFNXQBIHVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O3S2/c1-7-12-8(16(17,18)19)5-9(10-3-2-4-25-10)21-14(12)26-13(7)15(23)24-6-11(20)22/h2-5H,6H2,1H3,(H2,20,22).
What are the key properties of (2-amino-2-oxoethyl) 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?
(2-amino-2-oxoethyl) 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 400.40 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 2414624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).