ethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate

C14H19N3O2S — CID 103419617

IUPACethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N2CCCCCC2)sc(C#N)c1N
InChIInChI=1S/C14H19N3O2S/c1-2-19-14(18)11-12(16)10(9-15)20-13(11)17-7-5-3-4-6-8-17/h2-8,16H2,1H3
InChIKeyATSYVGHGKGPBOC-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.76
Rot. Bonds3

About ethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate

ethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate (PubChem CID 103419617) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is ethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate
PubChem CID103419617
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Nameethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N2CCCCCC2)sc(C#N)c1N
InChIInChI=1S/C14H19N3O2S/c1-2-19-14(18)11-12(16)10(9-15)20-13(11)17-7-5-3-4-6-8-17/h2-8,16H2,1H3
InChIKeyATSYVGHGKGPBOC-UHFFFAOYSA-N
XLogP2.76
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-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 4-amino-5-cyano-2-(2,2-dimethylmorpholin-4-yl)thiophene-3-carboxylate
CID 103509319
ethyl 4-amino-5-cyano-2-(3-propan-2-ylpyrrolidin-1-yl)thiophene-3-carboxylate
CID 103506248
ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate
CID 14579843
methyl 4-amino-5-cyano-2-(4-methyl-1,4-diazepan-1-yl)thiophene-3-carboxylate
CID 103420612
methyl 4-amino-5-cyano-2-(3-ethylpiperidin-1-yl)thiophene-3-carboxylate
CID 103509083
ethyl 5-acetyl-4-amino-2-(1,4-oxazepan-4-yl)thiophene-3-carboxylate
CID 103421769
4-O-ethyl 2-O-methyl 3-amino-5-thiomorpholin-4-ylthiophene-2,4-dicarboxylate
CID 103418425
ethyl 4-acetyl-3-methyl-5-pyrrolidin-1-ylthiophene-2-carboxylate
CID 102162758
4-amino-5-cyano-2-(4-ethylazepan-1-yl)-N-methylthiophene-3-carboxamide
CID 103422590
ethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421819
4-amino-5-cyano-2-(4-hydroxy-4-methylazepan-1-yl)thiophene-3-carboxamide
CID 107409265
ethyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate
CID 103418440

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate?
The IUPAC name of ethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate (CID 103419617) is ethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate is CCOC(=O)c1c(N2CCCCCC2)sc(C#N)c1N.
What is the InChIKey of ethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate?
The InChIKey is ATSYVGHGKGPBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-2-19-14(18)11-12(16)10(9-15)20-13(11)17-7-5-3-4-6-8-17/h2-8,16H2,1H3.
What are the key properties of ethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate?
ethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate has a molecular weight of 293.39 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate is sourced from PubChem (CID 103419617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).