ethyl 3-amino-4-cyano-5-(methylamino)thiophene-2-carboxylate

C9H11N3O2S — CID 103424239

IUPACethyl 3-amino-4-cyano-5-(methylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC)c(C#N)c1N
InChIInChI=1S/C9H11N3O2S/c1-3-14-9(13)7-6(11)5(4-10)8(12-2)15-7/h12H,3,11H2,1-2H3
InChIKeyYDLRYCBJQLGSPP-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.42
Rot. Bonds3

About ethyl 3-amino-4-cyano-5-(methylamino)thiophene-2-carboxylate

ethyl 3-amino-4-cyano-5-(methylamino)thiophene-2-carboxylate (PubChem CID 103424239) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is ethyl 3-amino-4-cyano-5-(methylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-cyano-5-(methylamino)thiophene-2-carboxylate
PubChem CID103424239
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Nameethyl 3-amino-4-cyano-5-(methylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC)c(C#N)c1N
InChIInChI=1S/C9H11N3O2S/c1-3-14-9(13)7-6(11)5(4-10)8(12-2)15-7/h12H,3,11H2,1-2H3
InChIKeyYDLRYCBJQLGSPP-UHFFFAOYSA-N
XLogP1.42
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-amino-4-cyano-5-(methylamino)thiophene-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-(2-methylprop-2-enylamino)thiophene-2-carboxylate
CID 103507365
ethyl 3-amino-4-cyano-5-(1-methoxybutan-2-ylamino)thiophene-2-carboxylate
CID 103508205
ethyl 3-amino-5-tert-butyl-4-cyanothiophene-2-carboxylate
CID 100766853
ethyl 3-amino-4-cyano-5-[(3-methylcyclopentyl)methylamino]thiophene-2-carboxylate
CID 107416210
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
diethyl 4-methyl-5-(methylamino)thiophene-2,3-dicarboxylate
CID 101263964
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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]thiophene-2-carboxylate
CID 103507667
ethyl 3-amino-4-cyano-5-phenylmethoxythiophene-2-carboxylate
CID 100766934

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-cyano-5-(methylamino)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-cyano-5-(methylamino)thiophene-2-carboxylate (CID 103424239) is ethyl 3-amino-4-cyano-5-(methylamino)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-cyano-5-(methylamino)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-cyano-5-(methylamino)thiophene-2-carboxylate is CCOC(=O)c1sc(NC)c(C#N)c1N.
What is the InChIKey of ethyl 3-amino-4-cyano-5-(methylamino)thiophene-2-carboxylate?
The InChIKey is YDLRYCBJQLGSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-3-14-9(13)7-6(11)5(4-10)8(12-2)15-7/h12H,3,11H2,1-2H3.
What are the key properties of ethyl 3-amino-4-cyano-5-(methylamino)thiophene-2-carboxylate?
ethyl 3-amino-4-cyano-5-(methylamino)thiophene-2-carboxylate has a molecular weight of 225.27 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-cyano-5-(methylamino)thiophene-2-carboxylate is sourced from PubChem (CID 103424239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).