2-ethoxyethyl 5-amino-1-benzothiophene-2-carboxylate

C13H15NO3S — CID 61308109

IUPAC2-ethoxyethyl 5-amino-1-benzothiophene-2-carboxylate
SMILESCCOCCOC(=O)c1cc2cc(N)ccc2s1
InChIInChI=1S/C13H15NO3S/c1-2-16-5-6-17-13(15)12-8-9-7-10(14)3-4-11(9)18-12/h3-4,7-8H,2,5-6,14H2,1H3
InChIKeyFQRXEVRGSPFAGB-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.68
Rot. Bonds5

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

2-ethoxyethyl 5-amino-1-benzothiophene-2-carboxylate (PubChem CID 61308109) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-ethoxyethyl 5-amino-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 5-amino-1-benzothiophene-2-carboxylate
PubChem CID61308109
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name2-ethoxyethyl 5-amino-1-benzothiophene-2-carboxylate
SMILESCCOCCOC(=O)c1cc2cc(N)ccc2s1
InChIInChI=1S/C13H15NO3S/c1-2-16-5-6-17-13(15)12-8-9-7-10(14)3-4-11(9)18-12/h3-4,7-8H,2,5-6,14H2,1H3
InChIKeyFQRXEVRGSPFAGB-UHFFFAOYSA-N
XLogP2.68
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethylsulfonylpropyl 5-amino-1-benzothiophene-2-carboxylate
CID 65095526
2-methylbutyl 5-amino-1-benzothiophene-2-carboxylate
CID 62105155
[2-oxo-2-(propylamino)ethyl] 5-amino-1-benzothiophene-2-carboxylate
CID 61321395
fluoro 5-amino-1-benzothiophene-2-carboxylate
CID 142194565
cyanomethyl 5-amino-1-benzothiophene-2-carboxylate
CID 61322534
(4-ethylcyclohexyl) 5-amino-1-benzothiophene-2-carboxylate
CID 64776497
2,2,2-trifluoroethoxymethyl 5-amino-1-benzothiophene-2-carboxylate
CID 106705738
ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724
ethyl 2-[(5-amino-1-benzothiophene-2-carbonyl)amino]acetate
CID 61102517
2-(oxolan-2-yl)ethyl 5-amino-1-benzothiophene-2-carboxylate
CID 65166037
5-amino-1-benzothiophene-2-carbonyl chloride
CID 18523489
(3-bromophenyl)methyl 5-amino-1-benzothiophene-2-carboxylate
CID 63450666

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 5-amino-1-benzothiophene-2-carboxylate?
The IUPAC name of 2-ethoxyethyl 5-amino-1-benzothiophene-2-carboxylate (CID 61308109) is 2-ethoxyethyl 5-amino-1-benzothiophene-2-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 5-amino-1-benzothiophene-2-carboxylate?
The canonical SMILES for 2-ethoxyethyl 5-amino-1-benzothiophene-2-carboxylate is CCOCCOC(=O)c1cc2cc(N)ccc2s1.
What is the InChIKey of 2-ethoxyethyl 5-amino-1-benzothiophene-2-carboxylate?
The InChIKey is FQRXEVRGSPFAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-2-16-5-6-17-13(15)12-8-9-7-10(14)3-4-11(9)18-12/h3-4,7-8H,2,5-6,14H2,1H3.
What are the key properties of 2-ethoxyethyl 5-amino-1-benzothiophene-2-carboxylate?
2-ethoxyethyl 5-amino-1-benzothiophene-2-carboxylate has a molecular weight of 265.33 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 5-amino-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 61308109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).