ethyl 5-amino-1-benzothiophene-2-carboxylate

C11H11NO2S — CID 2764450

IUPACethyl 5-amino-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(N)ccc2s1
InChIInChI=1S/C11H11NO2S/c1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10/h3-6H,2,12H2,1H3
InChIKeyCHFISKGSWVIUIX-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.66
Rot. Bonds2

About ethyl 5-amino-1-benzothiophene-2-carboxylate

ethyl 5-amino-1-benzothiophene-2-carboxylate (PubChem CID 2764450) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is ethyl 5-amino-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-benzothiophene-2-carboxylate
PubChem CID2764450
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Nameethyl 5-amino-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(N)ccc2s1
InChIInChI=1S/C11H11NO2S/c1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10/h3-6H,2,12H2,1H3
InChIKeyCHFISKGSWVIUIX-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-1-benzothiophene-2-carboxylate (CID 2764450) is ethyl 5-amino-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(N)ccc2s1.
What is the InChIKey of ethyl 5-amino-1-benzothiophene-2-carboxylate?
The InChIKey is CHFISKGSWVIUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10/h3-6H,2,12H2,1H3.
What are the key properties of ethyl 5-amino-1-benzothiophene-2-carboxylate?
ethyl 5-amino-1-benzothiophene-2-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 5-amino-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2764450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).