ethyl 3-acetamido-5-(4-nitrophenyl)thiophene-2-carboxylate

C15H14N2O5S — CID 900070

IUPACethyl 3-acetamido-5-(4-nitrophenyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc([N+](=O)[O-])cc2)cc1NC(C)=O
InChIInChI=1S/C15H14N2O5S/c1-3-22-15(19)14-12(16-9(2)18)8-13(23-14)10-4-6-11(7-5-10)17(20)21/h4-8H,3H2,1-2H3,(H,16,18)
InChIKeyIOIJRRLNKCEEHZ-UHFFFAOYSA-N
MW334.35 g/mol
LogP3.46
Rot. Bonds5

About ethyl 3-acetamido-5-(4-nitrophenyl)thiophene-2-carboxylate

ethyl 3-acetamido-5-(4-nitrophenyl)thiophene-2-carboxylate (PubChem CID 900070) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is ethyl 3-acetamido-5-(4-nitrophenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetamido-5-(4-nitrophenyl)thiophene-2-carboxylate
PubChem CID900070
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Nameethyl 3-acetamido-5-(4-nitrophenyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc([N+](=O)[O-])cc2)cc1NC(C)=O
InChIInChI=1S/C15H14N2O5S/c1-3-22-15(19)14-12(16-9(2)18)8-13(23-14)10-4-6-11(7-5-10)17(20)21/h4-8H,3H2,1-2H3,(H,16,18)
InChIKeyIOIJRRLNKCEEHZ-UHFFFAOYSA-N
XLogP3.46
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[[2-(2-chloro-5-nitrophenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 23931565
ethyl 3-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 16797339
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
ethyl 5-(4-chlorophenyl)-3-[(2-nitrocyclopropanecarbonyl)amino]thiophene-2-carboxylate
CID 55773091
ethyl 5-(4-fluorophenyl)-3-(methylcarbamothioylamino)thiophene-2-carboxylate
CID 8767570
ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 3824379
ethyl 3-amino-5-methylsulfanyl-4-(4-nitrophenyl)thiophene-2-carboxylate
CID 23819260
ethyl 2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1182627
ethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 8609411
ethyl 5-(4-methoxyphenyl)-3-[[(3S)-oxolane-3-carbonyl]amino]thiophene-2-carboxylate
CID 97029225
ethyl 4-amino-3-(4-nitrophenyl)-1,2-thiazole-5-carboxylate
CID 12553631
ethyl 3-[[2-(5-acetylthiophene-2-carbonyl)oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 46659732

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetamido-5-(4-nitrophenyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-acetamido-5-(4-nitrophenyl)thiophene-2-carboxylate (CID 900070) is ethyl 3-acetamido-5-(4-nitrophenyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-acetamido-5-(4-nitrophenyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-acetamido-5-(4-nitrophenyl)thiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccc([N+](=O)[O-])cc2)cc1NC(C)=O.
What is the InChIKey of ethyl 3-acetamido-5-(4-nitrophenyl)thiophene-2-carboxylate?
The InChIKey is IOIJRRLNKCEEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5S/c1-3-22-15(19)14-12(16-9(2)18)8-13(23-14)10-4-6-11(7-5-10)17(20)21/h4-8H,3H2,1-2H3,(H,16,18).
What are the key properties of ethyl 3-acetamido-5-(4-nitrophenyl)thiophene-2-carboxylate?
ethyl 3-acetamido-5-(4-nitrophenyl)thiophene-2-carboxylate has a molecular weight of 334.35 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetamido-5-(4-nitrophenyl)thiophene-2-carboxylate is sourced from PubChem (CID 900070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).