methyl 3-amino-6-(pyrimidin-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate

C13H11N5O2S — CID 50907063

IUPACmethyl 3-amino-6-(pyrimidin-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2cc(Nc3ncccn3)cnc2c1N
InChIInChI=1S/C13H11N5O2S/c1-20-12(19)11-9(14)10-8(21-11)5-7(6-17-10)18-13-15-3-2-4-16-13/h2-6H,14H2,1H3,(H,15,16,18)
InChIKeyRKJZATKCWQAMHW-UHFFFAOYSA-N
MW301.33 g/mol
LogP2.20
Rot. Bonds3

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

methyl 3-amino-6-(pyrimidin-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate (PubChem CID 50907063) has the molecular formula C13H11N5O2S and a molecular weight of 301.33 g/mol. Its IUPAC name is methyl 3-amino-6-(pyrimidin-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-(pyrimidin-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate
PubChem CID50907063
Molecular FormulaC13H11N5O2S
Molecular Weight301.33 g/mol
Exact Mass301.06
IUPAC Namemethyl 3-amino-6-(pyrimidin-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2cc(Nc3ncccn3)cnc2c1N
InChIInChI=1S/C13H11N5O2S/c1-20-12(19)11-9(14)10-8(21-11)5-7(6-17-10)18-13-15-3-2-4-16-13/h2-6H,14H2,1H3,(H,15,16,18)
InChIKeyRKJZATKCWQAMHW-UHFFFAOYSA-N
XLogP2.20
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-(pyrimidin-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-(pyrimidin-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate (CID 50907063) is methyl 3-amino-6-(pyrimidin-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-(pyrimidin-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-(pyrimidin-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate is COC(=O)c1sc2cc(Nc3ncccn3)cnc2c1N.
What is the InChIKey of methyl 3-amino-6-(pyrimidin-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate?
The InChIKey is RKJZATKCWQAMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2S/c1-20-12(19)11-9(14)10-8(21-11)5-7(6-17-10)18-13-15-3-2-4-16-13/h2-6H,14H2,1H3,(H,15,16,18).
What are the key properties of methyl 3-amino-6-(pyrimidin-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate?
methyl 3-amino-6-(pyrimidin-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate has a molecular weight of 301.33 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-(pyrimidin-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 50907063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).