ethyl 2-(aminomethyl)-6-bromo-1-benzothiophene-3-carboxylate

C12H12BrNO2S — CID 170076156

IUPACethyl 2-(aminomethyl)-6-bromo-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(CN)sc2cc(Br)ccc12
InChIInChI=1S/C12H12BrNO2S/c1-2-16-12(15)11-8-4-3-7(13)5-9(8)17-10(11)6-14/h3-5H,2,6,14H2,1H3
InChIKeyRLGPIMDUJZZEHX-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.30
Rot. Bonds3

About ethyl 2-(aminomethyl)-6-bromo-1-benzothiophene-3-carboxylate

ethyl 2-(aminomethyl)-6-bromo-1-benzothiophene-3-carboxylate (PubChem CID 170076156) has the molecular formula C12H12BrNO2S and a molecular weight of 314.20 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-6-bromo-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-6-bromo-1-benzothiophene-3-carboxylate
PubChem CID170076156
Molecular FormulaC12H12BrNO2S
Molecular Weight314.20 g/mol
Exact Mass312.98
IUPAC Nameethyl 2-(aminomethyl)-6-bromo-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(CN)sc2cc(Br)ccc12
InChIInChI=1S/C12H12BrNO2S/c1-2-16-12(15)11-8-4-3-7(13)5-9(8)17-10(11)6-14/h3-5H,2,6,14H2,1H3
InChIKeyRLGPIMDUJZZEHX-UHFFFAOYSA-N
XLogP3.30
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(aminomethyl)-6-bromo-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-(aminomethyl)-6-bromo-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-(aminomethyl)-6-bromo-1-benzothiophene-3-carboxylate (CID 170076156) is ethyl 2-(aminomethyl)-6-bromo-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(aminomethyl)-6-bromo-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(aminomethyl)-6-bromo-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(CN)sc2cc(Br)ccc12.
What is the InChIKey of ethyl 2-(aminomethyl)-6-bromo-1-benzothiophene-3-carboxylate?
The InChIKey is RLGPIMDUJZZEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2S/c1-2-16-12(15)11-8-4-3-7(13)5-9(8)17-10(11)6-14/h3-5H,2,6,14H2,1H3.
What are the key properties of ethyl 2-(aminomethyl)-6-bromo-1-benzothiophene-3-carboxylate?
ethyl 2-(aminomethyl)-6-bromo-1-benzothiophene-3-carboxylate has a molecular weight of 314.20 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-6-bromo-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 170076156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).