3-ethoxy-2-(4-nitrophenyl)-3-oxo-2-thiophen-2-ylpropanoic acid

C15H13NO6S — CID 70189638

IUPAC3-ethoxy-2-(4-nitrophenyl)-3-oxo-2-thiophen-2-ylpropanoic acid
SMILESCCOC(=O)C(C(=O)O)(c1ccc([N+](=O)[O-])cc1)c1cccs1
InChIInChI=1S/C15H13NO6S/c1-2-22-14(19)15(13(17)18,12-4-3-9-23-12)10-5-7-11(8-6-10)16(20)21/h3-9H,2H2,1H3,(H,17,18)
InChIKeyZGRCFOKBXYPDRZ-UHFFFAOYSA-N
MW335.34 g/mol
LogP2.59
Rot. Bonds6

About 3-ethoxy-2-(4-nitrophenyl)-3-oxo-2-thiophen-2-ylpropanoic acid

3-ethoxy-2-(4-nitrophenyl)-3-oxo-2-thiophen-2-ylpropanoic acid (PubChem CID 70189638) has the molecular formula C15H13NO6S and a molecular weight of 335.34 g/mol. Its IUPAC name is 3-ethoxy-2-(4-nitrophenyl)-3-oxo-2-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-(4-nitrophenyl)-3-oxo-2-thiophen-2-ylpropanoic acid
PubChem CID70189638
Molecular FormulaC15H13NO6S
Molecular Weight335.34 g/mol
Exact Mass335.05
IUPAC Name3-ethoxy-2-(4-nitrophenyl)-3-oxo-2-thiophen-2-ylpropanoic acid
SMILESCCOC(=O)C(C(=O)O)(c1ccc([N+](=O)[O-])cc1)c1cccs1
InChIInChI=1S/C15H13NO6S/c1-2-22-14(19)15(13(17)18,12-4-3-9-23-12)10-5-7-11(8-6-10)16(20)21/h3-9H,2H2,1H3,(H,17,18)
InChIKeyZGRCFOKBXYPDRZ-UHFFFAOYSA-N
XLogP2.59
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-ethoxy-2-(4-nitrophenyl)-3-oxo-2-thiophen-2-ylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoate
CID 71319693
ethyl 2-methyl-2-thiophen-2-ylpropanoate
CID 21099804
ethyl 2-methoxy-2,2-dithiophen-2-ylacetate
CID 54080403
ethyl 3-diphenylphosphoryl-2-hydroxy-2-(4-nitrophenyl)propanoate
CID 132569337
ethyl 2-hydroxy-4-phenyl-2-thiophen-2-ylpent-4-enoate
CID 102353729
1-nitro-4-(triethoxymethyl)benzene
CID 12720176
bis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol
CID 161288972
ethyl (2S)-2-[(2R)-2-methyl-5-oxofuran-2-yl]-3-nitro-2-thiophen-2-ylpropanoate
CID 132540901
2-amino-3-hydroxy-2-(4-nitrophenyl)propanoic acid
CID 20980482
ethyl 5-(4-chlorophenyl)-2-methyl-2-(4-nitrophenyl)-5-oxopentanoate
CID 10548399
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
diethyl 2-[2-(4-nitrophenyl)ethyl]-2-propylpropanedioate
CID 10498116

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-(4-nitrophenyl)-3-oxo-2-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-ethoxy-2-(4-nitrophenyl)-3-oxo-2-thiophen-2-ylpropanoic acid (CID 70189638) is 3-ethoxy-2-(4-nitrophenyl)-3-oxo-2-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-ethoxy-2-(4-nitrophenyl)-3-oxo-2-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-ethoxy-2-(4-nitrophenyl)-3-oxo-2-thiophen-2-ylpropanoic acid is CCOC(=O)C(C(=O)O)(c1ccc([N+](=O)[O-])cc1)c1cccs1.
What is the InChIKey of 3-ethoxy-2-(4-nitrophenyl)-3-oxo-2-thiophen-2-ylpropanoic acid?
The InChIKey is ZGRCFOKBXYPDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO6S/c1-2-22-14(19)15(13(17)18,12-4-3-9-23-12)10-5-7-11(8-6-10)16(20)21/h3-9H,2H2,1H3,(H,17,18).
What are the key properties of 3-ethoxy-2-(4-nitrophenyl)-3-oxo-2-thiophen-2-ylpropanoic acid?
3-ethoxy-2-(4-nitrophenyl)-3-oxo-2-thiophen-2-ylpropanoic acid has a molecular weight of 335.34 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-(4-nitrophenyl)-3-oxo-2-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 70189638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).