ethyl 6-(1-aminoethyl)-1-benzothiophene-2-carboxylate

C13H15NO2S — CID 57443978

IUPACethyl 6-(1-aminoethyl)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(C(C)N)cc2s1
InChIInChI=1S/C13H15NO2S/c1-3-16-13(15)12-7-10-5-4-9(8(2)14)6-11(10)17-12/h4-8H,3,14H2,1-2H3
InChIKeyNCMNARWIDLJITG-UHFFFAOYSA-N
MW249.33 g/mol
LogP3.10
Rot. Bonds3

About ethyl 6-(1-aminoethyl)-1-benzothiophene-2-carboxylate

ethyl 6-(1-aminoethyl)-1-benzothiophene-2-carboxylate (PubChem CID 57443978) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is ethyl 6-(1-aminoethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(1-aminoethyl)-1-benzothiophene-2-carboxylate
PubChem CID57443978
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Nameethyl 6-(1-aminoethyl)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(C(C)N)cc2s1
InChIInChI=1S/C13H15NO2S/c1-3-16-13(15)12-7-10-5-4-9(8(2)14)6-11(10)17-12/h4-8H,3,14H2,1-2H3
InChIKeyNCMNARWIDLJITG-UHFFFAOYSA-N
XLogP3.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-methoxy-1-benzothiophene-2-carboxylate
CID 11831419
diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196
diethyl thieno[2,3-b]thiophene-2,5-dicarboxylate
CID 11033401
ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724
ethenyl 6-(2-amino-1-fluoro-2-oxoethyl)-1-benzothiophene-2-carboxylate
CID 143517128
ethyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate
CID 139415474
ethyl 6-(pyridin-2-ylmethoxy)-1-benzothiophene-2-carboxylate
CID 169229591
ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate
CID 11522800
ethyl 2-[(6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate
CID 78969683
diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11290764
ethyl 6-amino-5-nitro-1-benzothiophene-2-carboxylate
CID 171374336
ethyl 2-(6-bromo-1-benzothiophen-2-yl)-2-oxoacetate
CID 115072601

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1-aminoethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 6-(1-aminoethyl)-1-benzothiophene-2-carboxylate (CID 57443978) is ethyl 6-(1-aminoethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 6-(1-aminoethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 6-(1-aminoethyl)-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2ccc(C(C)N)cc2s1.
What is the InChIKey of ethyl 6-(1-aminoethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is NCMNARWIDLJITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-3-16-13(15)12-7-10-5-4-9(8(2)14)6-11(10)17-12/h4-8H,3,14H2,1-2H3.
What are the key properties of ethyl 6-(1-aminoethyl)-1-benzothiophene-2-carboxylate?
ethyl 6-(1-aminoethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 249.33 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1-aminoethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 57443978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).