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

C12H15N3O2S — CID 2819895

IUPACmethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCCCC2)c(C#N)c1N
InChIInChI=1S/C12H15N3O2S/c1-17-12(16)10-9(14)8(7-13)11(18-10)15-5-3-2-4-6-15/h2-6,14H2,1H3
InChIKeyAMEIYXKGIMEQBV-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.98
Rot. Bonds2

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

methyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate (PubChem CID 2819895) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate
PubChem CID2819895
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Namemethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCCCC2)c(C#N)c1N
InChIInChI=1S/C12H15N3O2S/c1-17-12(16)10-9(14)8(7-13)11(18-10)15-5-3-2-4-6-15/h2-6,14H2,1H3
InChIKeyAMEIYXKGIMEQBV-UHFFFAOYSA-N
XLogP1.98
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate (CID 2819895) is methyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate is COC(=O)c1sc(N2CCCCC2)c(C#N)c1N.
What is the InChIKey of methyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate?
The InChIKey is AMEIYXKGIMEQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-17-12(16)10-9(14)8(7-13)11(18-10)15-5-3-2-4-6-15/h2-6,14H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate?
methyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate has a molecular weight of 265.34 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate is sourced from PubChem (CID 2819895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).