methyl 3-amino-6-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-2-carboxylate

C16H11N3O2S — CID 51031934

IUPACmethyl 3-amino-6-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2cc(C#Cc3ccccn3)cnc2c1N
InChIInChI=1S/C16H11N3O2S/c1-21-16(20)15-13(17)14-12(22-15)8-10(9-19-14)5-6-11-4-2-3-7-18-11/h2-4,7-9H,17H2,1H3
InChIKeyXLNOKSQYWXEZBT-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.46
Rot. Bonds1

About methyl 3-amino-6-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-2-carboxylate

methyl 3-amino-6-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-2-carboxylate (PubChem CID 51031934) has the molecular formula C16H11N3O2S and a molecular weight of 309.35 g/mol. Its IUPAC name is methyl 3-amino-6-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-2-carboxylate
PubChem CID51031934
Molecular FormulaC16H11N3O2S
Molecular Weight309.35 g/mol
Exact Mass309.06
IUPAC Namemethyl 3-amino-6-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2cc(C#Cc3ccccn3)cnc2c1N
InChIInChI=1S/C16H11N3O2S/c1-21-16(20)15-13(17)14-12(22-15)8-10(9-19-14)5-6-11-4-2-3-7-18-11/h2-4,7-9H,17H2,1H3
InChIKeyXLNOKSQYWXEZBT-UHFFFAOYSA-N
XLogP2.46
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-2-carboxylate (CID 51031934) is methyl 3-amino-6-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-2-carboxylate is COC(=O)c1sc2cc(C#Cc3ccccn3)cnc2c1N.
What is the InChIKey of methyl 3-amino-6-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-2-carboxylate?
The InChIKey is XLNOKSQYWXEZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2S/c1-21-16(20)15-13(17)14-12(22-15)8-10(9-19-14)5-6-11-4-2-3-7-18-11/h2-4,7-9H,17H2,1H3.
What are the key properties of methyl 3-amino-6-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-2-carboxylate?
methyl 3-amino-6-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-2-carboxylate has a molecular weight of 309.35 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-(2-pyridin-2-ylethynyl)thieno[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 51031934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).