ethyl 2-amino-1-benzothiophene-3-carboxylate

C11H11NO2S — CID 699464

IUPACethyl 2-amino-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc2ccccc12
InChIInChI=1S/C11H11NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h3-6H,2,12H2,1H3
InChIKeyXNASJEQIJMDBQN-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.66
Rot. Bonds2

About ethyl 2-amino-1-benzothiophene-3-carboxylate

ethyl 2-amino-1-benzothiophene-3-carboxylate (PubChem CID 699464) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is ethyl 2-amino-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-1-benzothiophene-3-carboxylate
PubChem CID699464
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Nameethyl 2-amino-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc2ccccc12
InChIInChI=1S/C11H11NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h3-6H,2,12H2,1H3
InChIKeyXNASJEQIJMDBQN-UHFFFAOYSA-N
XLogP2.66
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-amino-1-benzothiophene-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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-1-benzothiophene-3-carboxylate (CID 699464) is ethyl 2-amino-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N)sc2ccccc12.
What is the InChIKey of ethyl 2-amino-1-benzothiophene-3-carboxylate?
The InChIKey is XNASJEQIJMDBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h3-6H,2,12H2,1H3.
What are the key properties of ethyl 2-amino-1-benzothiophene-3-carboxylate?
ethyl 2-amino-1-benzothiophene-3-carboxylate has a molecular weight of 221.28 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 699464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).