methyl 3-amino-6-[2-(4-aminophenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate

C17H13N3O2S — CID 50994347

IUPACmethyl 3-amino-6-[2-(4-aminophenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2cc(C#Cc3ccc(N)cc3)cnc2c1N
InChIInChI=1S/C17H13N3O2S/c1-22-17(21)16-14(19)15-13(23-16)8-11(9-20-15)3-2-10-4-6-12(18)7-5-10/h4-9H,18-19H2,1H3
InChIKeyPABCEHVXWTVVDV-UHFFFAOYSA-N
MW323.38 g/mol
LogP2.65
Rot. Bonds1

About methyl 3-amino-6-[2-(4-aminophenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate

methyl 3-amino-6-[2-(4-aminophenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate (PubChem CID 50994347) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is methyl 3-amino-6-[2-(4-aminophenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-[2-(4-aminophenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate
PubChem CID50994347
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Namemethyl 3-amino-6-[2-(4-aminophenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2cc(C#Cc3ccc(N)cc3)cnc2c1N
InChIInChI=1S/C17H13N3O2S/c1-22-17(21)16-14(19)15-13(23-16)8-11(9-20-15)3-2-10-4-6-12(18)7-5-10/h4-9H,18-19H2,1H3
InChIKeyPABCEHVXWTVVDV-UHFFFAOYSA-N
XLogP2.65
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(4-aminophenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-[2-(4-aminophenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate (CID 50994347) is methyl 3-amino-6-[2-(4-aminophenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-[2-(4-aminophenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-[2-(4-aminophenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate is COC(=O)c1sc2cc(C#Cc3ccc(N)cc3)cnc2c1N.
What is the InChIKey of methyl 3-amino-6-[2-(4-aminophenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate?
The InChIKey is PABCEHVXWTVVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S/c1-22-17(21)16-14(19)15-13(23-16)8-11(9-20-15)3-2-10-4-6-12(18)7-5-10/h4-9H,18-19H2,1H3.
What are the key properties of methyl 3-amino-6-[2-(4-aminophenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate?
methyl 3-amino-6-[2-(4-aminophenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate has a molecular weight of 323.38 g/mol, XLogP of 2.65, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-[2-(4-aminophenyl)ethynyl]thieno[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 50994347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).