ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate

C13H17N3O2S — CID 14579843

IUPACethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N2CCCCC2)c(C#N)c1N
InChIInChI=1S/C13H17N3O2S/c1-2-18-13(17)11-10(15)9(8-14)12(19-11)16-6-4-3-5-7-16/h2-7,15H2,1H3
InChIKeyRDPGOCJXPGREHP-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.37
Rot. Bonds3

About ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate

ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate (PubChem CID 14579843) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate
PubChem CID14579843
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Nameethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N2CCCCC2)c(C#N)c1N
InChIInChI=1S/C13H17N3O2S/c1-2-18-13(17)11-10(15)9(8-14)12(19-11)16-6-4-3-5-7-16/h2-7,15H2,1H3
InChIKeyRDPGOCJXPGREHP-UHFFFAOYSA-N
XLogP2.37
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate (CID 14579843) is ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate is CCOC(=O)c1sc(N2CCCCC2)c(C#N)c1N.
What is the InChIKey of ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate?
The InChIKey is RDPGOCJXPGREHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-2-18-13(17)11-10(15)9(8-14)12(19-11)16-6-4-3-5-7-16/h2-7,15H2,1H3.
What are the key properties of ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate?
ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate has a molecular weight of 279.37 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate is sourced from PubChem (CID 14579843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).