tert-butyl 2-amino-3-cyano-5,6-dihydro-4H-thieno[2,3-b]pyridine-7-carboxylate

C13H17N3O2S — CID 58962828

IUPACtert-butyl 2-amino-3-cyano-5,6-dihydro-4H-thieno[2,3-b]pyridine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2c1sc(N)c2C#N
InChIInChI=1S/C13H17N3O2S/c1-13(2,3)18-12(17)16-6-4-5-8-9(7-14)10(15)19-11(8)16/h4-6,15H2,1-3H3
InChIKeyNWOCAXBKQTXZPP-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.89
Rot. Bonds

About tert-butyl 2-amino-3-cyano-5,6-dihydro-4H-thieno[2,3-b]pyridine-7-carboxylate

tert-butyl 2-amino-3-cyano-5,6-dihydro-4H-thieno[2,3-b]pyridine-7-carboxylate (PubChem CID 58962828) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is tert-butyl 2-amino-3-cyano-5,6-dihydro-4H-thieno[2,3-b]pyridine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-cyano-5,6-dihydro-4H-thieno[2,3-b]pyridine-7-carboxylate
PubChem CID58962828
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Nametert-butyl 2-amino-3-cyano-5,6-dihydro-4H-thieno[2,3-b]pyridine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2c1sc(N)c2C#N
InChIInChI=1S/C13H17N3O2S/c1-13(2,3)18-12(17)16-6-4-5-8-9(7-14)10(15)19-11(8)16/h4-6,15H2,1-3H3
InChIKeyNWOCAXBKQTXZPP-UHFFFAOYSA-N
XLogP2.89
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-cyano-5,6-dihydro-4H-thieno[2,3-b]pyridine-7-carboxylate?
The IUPAC name of tert-butyl 2-amino-3-cyano-5,6-dihydro-4H-thieno[2,3-b]pyridine-7-carboxylate (CID 58962828) is tert-butyl 2-amino-3-cyano-5,6-dihydro-4H-thieno[2,3-b]pyridine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-3-cyano-5,6-dihydro-4H-thieno[2,3-b]pyridine-7-carboxylate?
The canonical SMILES for tert-butyl 2-amino-3-cyano-5,6-dihydro-4H-thieno[2,3-b]pyridine-7-carboxylate is CC(C)(C)OC(=O)N1CCCc2c1sc(N)c2C#N.
What is the InChIKey of tert-butyl 2-amino-3-cyano-5,6-dihydro-4H-thieno[2,3-b]pyridine-7-carboxylate?
The InChIKey is NWOCAXBKQTXZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-13(2,3)18-12(17)16-6-4-5-8-9(7-14)10(15)19-11(8)16/h4-6,15H2,1-3H3.
What are the key properties of tert-butyl 2-amino-3-cyano-5,6-dihydro-4H-thieno[2,3-b]pyridine-7-carboxylate?
tert-butyl 2-amino-3-cyano-5,6-dihydro-4H-thieno[2,3-b]pyridine-7-carboxylate has a molecular weight of 279.37 g/mol, XLogP of 2.89, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-cyano-5,6-dihydro-4H-thieno[2,3-b]pyridine-7-carboxylate is sourced from PubChem (CID 58962828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).