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

C16H11N3O2S — CID 50905123

IUPACmethyl 3-amino-6-(4-cyanophenyl)thieno[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2cc(-c3ccc(C#N)cc3)cnc2c1N
InChIInChI=1S/C16H11N3O2S/c1-21-16(20)15-13(18)14-12(22-15)6-11(8-19-14)10-4-2-9(7-17)3-5-10/h2-6,8H,18H2,1H3
InChIKeyXJIIIAVRASNHLD-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.20
Rot. Bonds2

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

methyl 3-amino-6-(4-cyanophenyl)thieno[3,2-b]pyridine-2-carboxylate (PubChem CID 50905123) has the molecular formula C16H11N3O2S and a molecular weight of 309.35 g/mol. Its IUPAC name is methyl 3-amino-6-(4-cyanophenyl)thieno[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-(4-cyanophenyl)thieno[3,2-b]pyridine-2-carboxylate
PubChem CID50905123
Molecular FormulaC16H11N3O2S
Molecular Weight309.35 g/mol
Exact Mass309.06
IUPAC Namemethyl 3-amino-6-(4-cyanophenyl)thieno[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2cc(-c3ccc(C#N)cc3)cnc2c1N
InChIInChI=1S/C16H11N3O2S/c1-21-16(20)15-13(18)14-12(22-15)6-11(8-19-14)10-4-2-9(7-17)3-5-10/h2-6,8H,18H2,1H3
InChIKeyXJIIIAVRASNHLD-UHFFFAOYSA-N
XLogP3.20
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-(4-cyanophenyl)thieno[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-(4-cyanophenyl)thieno[3,2-b]pyridine-2-carboxylate (CID 50905123) is methyl 3-amino-6-(4-cyanophenyl)thieno[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-(4-cyanophenyl)thieno[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-(4-cyanophenyl)thieno[3,2-b]pyridine-2-carboxylate is COC(=O)c1sc2cc(-c3ccc(C#N)cc3)cnc2c1N.
What is the InChIKey of methyl 3-amino-6-(4-cyanophenyl)thieno[3,2-b]pyridine-2-carboxylate?
The InChIKey is XJIIIAVRASNHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2S/c1-21-16(20)15-13(18)14-12(22-15)6-11(8-19-14)10-4-2-9(7-17)3-5-10/h2-6,8H,18H2,1H3.
What are the key properties of methyl 3-amino-6-(4-cyanophenyl)thieno[3,2-b]pyridine-2-carboxylate?
methyl 3-amino-6-(4-cyanophenyl)thieno[3,2-b]pyridine-2-carboxylate has a molecular weight of 309.35 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-(4-cyanophenyl)thieno[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 50905123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).