ethyl 5-ethyl-2-[[2-(3-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate

C17H18N2O6S — CID 7865151

IUPACethyl 5-ethyl-2-[[2-(3-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O6S/c1-3-13-9-14(17(21)24-4-2)16(26-13)18-15(20)10-25-12-7-5-6-11(8-12)19(22)23/h5-9H,3-4,10H2,1-2H3,(H,18,20)
InChIKeyLIJXFYGVASYEDM-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.41
Rot. Bonds8

About ethyl 5-ethyl-2-[[2-(3-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate

ethyl 5-ethyl-2-[[2-(3-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate (PubChem CID 7865151) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is ethyl 5-ethyl-2-[[2-(3-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-2-[[2-(3-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
PubChem CID7865151
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Nameethyl 5-ethyl-2-[[2-(3-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O6S/c1-3-13-9-14(17(21)24-4-2)16(26-13)18-15(20)10-25-12-7-5-6-11(8-12)19(22)23/h5-9H,3-4,10H2,1-2H3,(H,18,20)
InChIKeyLIJXFYGVASYEDM-UHFFFAOYSA-N
XLogP3.41
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-(3-nitrophenoxy)acetyl]amino]benzoate
CID 7865514
ethyl 2-[[2-(4-acetylphenoxy)acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7763780
ethyl 2-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 16521235
ethyl 2-[(3-ethoxybenzoyl)amino]-5-ethylthiophene-3-carboxylate
CID 874629
ethyl 2-[[2-(2,3-dimethylbenzoyl)oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7765167
ethyl 5-ethyl-2-[[2-(methylamino)acetyl]amino]thiophene-3-carboxylate
CID 60648647
ethyl 2-[[2-(2-chlorobenzoyl)oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7476981
N-(2-ethyl-6-methylphenyl)-2-(3-nitrophenoxy)acetamide
CID 7865149
ethyl 5-ethyl-2-[[2-(2-formyl-4-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 8633848
ethyl 5-ethyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]thiophene-3-carboxylate
CID 31927490
ethyl 2-[[2-(4-aminobenzoyl)oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7781080
ethyl 5-ethyl-2-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 7505156

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-2-[[2-(3-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-2-[[2-(3-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate (CID 7865151) is ethyl 5-ethyl-2-[[2-(3-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-2-[[2-(3-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-2-[[2-(3-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 5-ethyl-2-[[2-(3-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is LIJXFYGVASYEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-3-13-9-14(17(21)24-4-2)16(26-13)18-15(20)10-25-12-7-5-6-11(8-12)19(22)23/h5-9H,3-4,10H2,1-2H3,(H,18,20).
What are the key properties of ethyl 5-ethyl-2-[[2-(3-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate?
ethyl 5-ethyl-2-[[2-(3-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 378.41 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-2-[[2-(3-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 7865151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).