ethyl 3-amino-5-tert-butyl-4-cyanothiophene-2-carboxylate

C12H16N2O2S — CID 100766853

IUPACethyl 3-amino-5-tert-butyl-4-cyanothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(C(C)(C)C)c(C#N)c1N
InChIInChI=1S/C12H16N2O2S/c1-5-16-11(15)9-8(14)7(6-13)10(17-9)12(2,3)4/h5,14H2,1-4H3
InChIKeyGWQCMARPIYYLCR-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.68
Rot. Bonds2

About ethyl 3-amino-5-tert-butyl-4-cyanothiophene-2-carboxylate

ethyl 3-amino-5-tert-butyl-4-cyanothiophene-2-carboxylate (PubChem CID 100766853) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is ethyl 3-amino-5-tert-butyl-4-cyanothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-tert-butyl-4-cyanothiophene-2-carboxylate
PubChem CID100766853
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Nameethyl 3-amino-5-tert-butyl-4-cyanothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(C(C)(C)C)c(C#N)c1N
InChIInChI=1S/C12H16N2O2S/c1-5-16-11(15)9-8(14)7(6-13)10(17-9)12(2,3)4/h5,14H2,1-4H3
InChIKeyGWQCMARPIYYLCR-UHFFFAOYSA-N
XLogP2.68
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-amino-5-tert-butyl-4-cyanothiophene-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

Related Compounds

ethyl 3-amino-4-cyano-5-(methylamino)thiophene-2-carboxylate
CID 103424239
ethyl 3-amino-4-cyano-5-(2-methylprop-2-enylamino)thiophene-2-carboxylate
CID 103507365
ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate
CID 14579843
ethyl 3-amino-5-benzoyl-4-cyanothiophene-2-carboxylate
CID 110194656
ethyl 3-amino-5-[butyl(methyl)amino]-4-cyanothiophene-2-carboxylate
CID 103420407
ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 731725
ethyl 3-amino-4-cyano-5-(3,3-dimethylpyrrolidin-1-yl)thiophene-2-carboxylate
CID 103505607
ethyl 3-amino-4-cyano-5-(1-methoxybutan-2-ylamino)thiophene-2-carboxylate
CID 103508205
ethyl 3-amino-4-cyano-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]thiophene-2-carboxylate
CID 103507667
ethyl 3-amino-4-cyano-5-phenylmethoxythiophene-2-carboxylate
CID 100766934
ethyl 3-amino-4-cyano-5-[(3-methylcyclopentyl)methylamino]thiophene-2-carboxylate
CID 107416210
ethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421819

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-tert-butyl-4-cyanothiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-tert-butyl-4-cyanothiophene-2-carboxylate (CID 100766853) is ethyl 3-amino-5-tert-butyl-4-cyanothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-tert-butyl-4-cyanothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-tert-butyl-4-cyanothiophene-2-carboxylate is CCOC(=O)c1sc(C(C)(C)C)c(C#N)c1N.
What is the InChIKey of ethyl 3-amino-5-tert-butyl-4-cyanothiophene-2-carboxylate?
The InChIKey is GWQCMARPIYYLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-5-16-11(15)9-8(14)7(6-13)10(17-9)12(2,3)4/h5,14H2,1-4H3.
What are the key properties of ethyl 3-amino-5-tert-butyl-4-cyanothiophene-2-carboxylate?
ethyl 3-amino-5-tert-butyl-4-cyanothiophene-2-carboxylate has a molecular weight of 252.34 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-tert-butyl-4-cyanothiophene-2-carboxylate is sourced from PubChem (CID 100766853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).