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

C11H13N3O2S — CID 2819894

IUPACmethyl 3-amino-4-cyano-5-pyrrolidin-1-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCCC2)c(C#N)c1N
InChIInChI=1S/C11H13N3O2S/c1-16-11(15)9-8(13)7(6-12)10(17-9)14-4-2-3-5-14/h2-5,13H2,1H3
InChIKeyARHRGTJOZPZHPF-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.59
Rot. Bonds2

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

methyl 3-amino-4-cyano-5-pyrrolidin-1-ylthiophene-2-carboxylate (PubChem CID 2819894) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-5-pyrrolidin-1-ylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-5-pyrrolidin-1-ylthiophene-2-carboxylate
PubChem CID2819894
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Namemethyl 3-amino-4-cyano-5-pyrrolidin-1-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCCC2)c(C#N)c1N
InChIInChI=1S/C11H13N3O2S/c1-16-11(15)9-8(13)7(6-12)10(17-9)14-4-2-3-5-14/h2-5,13H2,1H3
InChIKeyARHRGTJOZPZHPF-UHFFFAOYSA-N
XLogP1.59
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-amino-4-cyano-5-pyrrolidin-1-ylthiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-5-pyrrolidin-1-ylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-5-pyrrolidin-1-ylthiophene-2-carboxylate (CID 2819894) is methyl 3-amino-4-cyano-5-pyrrolidin-1-ylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-5-pyrrolidin-1-ylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-5-pyrrolidin-1-ylthiophene-2-carboxylate is COC(=O)c1sc(N2CCCC2)c(C#N)c1N.
What is the InChIKey of methyl 3-amino-4-cyano-5-pyrrolidin-1-ylthiophene-2-carboxylate?
The InChIKey is ARHRGTJOZPZHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-16-11(15)9-8(13)7(6-12)10(17-9)14-4-2-3-5-14/h2-5,13H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-5-pyrrolidin-1-ylthiophene-2-carboxylate?
methyl 3-amino-4-cyano-5-pyrrolidin-1-ylthiophene-2-carboxylate has a molecular weight of 251.31 g/mol, XLogP of 1.59, 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-pyrrolidin-1-ylthiophene-2-carboxylate is sourced from PubChem (CID 2819894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).