ethyl 2-[(5-amino-1-benzothiophene-2-carbonyl)amino]acetate

C13H14N2O3S — CID 61102517

IUPACethyl 2-[(5-amino-1-benzothiophene-2-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)c1cc2cc(N)ccc2s1
InChIInChI=1S/C13H14N2O3S/c1-2-18-12(16)7-15-13(17)11-6-8-5-9(14)3-4-10(8)19-11/h3-6H,2,7,14H2,1H3,(H,15,17)
InChIKeyWWSZXQADVWHGBI-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.78
Rot. Bonds4

About ethyl 2-[(5-amino-1-benzothiophene-2-carbonyl)amino]acetate

ethyl 2-[(5-amino-1-benzothiophene-2-carbonyl)amino]acetate (PubChem CID 61102517) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is ethyl 2-[(5-amino-1-benzothiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-amino-1-benzothiophene-2-carbonyl)amino]acetate
PubChem CID61102517
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Nameethyl 2-[(5-amino-1-benzothiophene-2-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)c1cc2cc(N)ccc2s1
InChIInChI=1S/C13H14N2O3S/c1-2-18-12(16)7-15-13(17)11-6-8-5-9(14)3-4-10(8)19-11/h3-6H,2,7,14H2,1H3,(H,15,17)
InChIKeyWWSZXQADVWHGBI-UHFFFAOYSA-N
XLogP1.78
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[(5-amino-1-benzothiophene-2-carbonyl)amino]acetate?
The IUPAC name of ethyl 2-[(5-amino-1-benzothiophene-2-carbonyl)amino]acetate (CID 61102517) is ethyl 2-[(5-amino-1-benzothiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(5-amino-1-benzothiophene-2-carbonyl)amino]acetate?
The canonical SMILES for ethyl 2-[(5-amino-1-benzothiophene-2-carbonyl)amino]acetate is CCOC(=O)CNC(=O)c1cc2cc(N)ccc2s1.
What is the InChIKey of ethyl 2-[(5-amino-1-benzothiophene-2-carbonyl)amino]acetate?
The InChIKey is WWSZXQADVWHGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-2-18-12(16)7-15-13(17)11-6-8-5-9(14)3-4-10(8)19-11/h3-6H,2,7,14H2,1H3,(H,15,17).
What are the key properties of ethyl 2-[(5-amino-1-benzothiophene-2-carbonyl)amino]acetate?
ethyl 2-[(5-amino-1-benzothiophene-2-carbonyl)amino]acetate has a molecular weight of 278.33 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-amino-1-benzothiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 61102517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).