ethyl 2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate

C11H13NO3S — CID 2829045

IUPACethyl 2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc2c1CCCC2=O
InChIInChI=1S/C11H13NO3S/c1-2-15-11(14)8-6-4-3-5-7(13)9(6)16-10(8)12/h2-5,12H2,1H3
InChIKeyKHNVFGZAADIYSH-UHFFFAOYSA-N
MW239.30 g/mol
LogP2.03
Rot. Bonds2

About ethyl 2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate

ethyl 2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate (PubChem CID 2829045) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is ethyl 2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
PubChem CID2829045
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Nameethyl 2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc2c1CCCC2=O
InChIInChI=1S/C11H13NO3S/c1-2-15-11(14)8-6-4-3-5-7(13)9(6)16-10(8)12/h2-5,12H2,1H3
InChIKeyKHNVFGZAADIYSH-UHFFFAOYSA-N
XLogP2.03
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate (CID 2829045) is ethyl 2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N)sc2c1CCCC2=O.
What is the InChIKey of ethyl 2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The InChIKey is KHNVFGZAADIYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-2-15-11(14)8-6-4-3-5-7(13)9(6)16-10(8)12/h2-5,12H2,1H3.
What are the key properties of ethyl 2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
ethyl 2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate has a molecular weight of 239.30 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2829045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).