ethyl 2-[5-(4-nitrophenyl)thiophen-3-yl]-2-oxoacetate

C14H11NO5S — CID 134918405

IUPACethyl 2-[5-(4-nitrophenyl)thiophen-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H11NO5S/c1-2-20-14(17)13(16)10-7-12(21-8-10)9-3-5-11(6-4-9)15(18)19/h3-8H,2H2,1H3
InChIKeyWJGLBXMISBPMSR-UHFFFAOYSA-N
MW305.31 g/mol
LogP3.07
Rot. Bonds5

About ethyl 2-[5-(4-nitrophenyl)thiophen-3-yl]-2-oxoacetate

ethyl 2-[5-(4-nitrophenyl)thiophen-3-yl]-2-oxoacetate (PubChem CID 134918405) has the molecular formula C14H11NO5S and a molecular weight of 305.31 g/mol. Its IUPAC name is ethyl 2-[5-(4-nitrophenyl)thiophen-3-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[5-(4-nitrophenyl)thiophen-3-yl]-2-oxoacetate
PubChem CID134918405
Molecular FormulaC14H11NO5S
Molecular Weight305.31 g/mol
Exact Mass305.04
IUPAC Nameethyl 2-[5-(4-nitrophenyl)thiophen-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H11NO5S/c1-2-20-14(17)13(16)10-7-12(21-8-10)9-3-5-11(6-4-9)15(18)19/h3-8H,2H2,1H3
InChIKeyWJGLBXMISBPMSR-UHFFFAOYSA-N
XLogP3.07
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Nitrophenyl)-3-(2-thienyl)-2-propen-1-one
CID 5377530
Ethyl 5-amino-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 946916
2-(5-Methylthiophen-2-yl)-2-oxoethyl 3-nitrobenzoate
CID 9503502
5-(4-Nitrophenyl)thiophene-2-carboxylic acid
CID 827548
(2-Oxo-2-thiophen-2-ylethyl) 3-methyl-4-nitrobenzoate
CID 2336417
(4-Nitrophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2370754
2-(4-Nitrobenzoyl)thiophene
CID 574240
Ethyl 3'-nitro-3-oxo-5-(thiophen-2-yl)-1,2,3,6-tetrahydro-[1,1'-biphenyl]-2-carboxylate
CID 5079417
2-Oxo-2-phenylethyl 3-((4-nitrobenzyl)thio)propanoate
CID 2129549
(4-Nitrophenyl)methyl 3-methylthiophene-2-carboxylate
CID 2365573
Methyl 2-(2-nitrophenyl)thiophene-3-carboxylate
CID 11550695
2-(4-Nitrophenyl)thiophene-3-carbaldehyde
CID 13313602

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-nitrophenyl)thiophen-3-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[5-(4-nitrophenyl)thiophen-3-yl]-2-oxoacetate (CID 134918405) is ethyl 2-[5-(4-nitrophenyl)thiophen-3-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[5-(4-nitrophenyl)thiophen-3-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[5-(4-nitrophenyl)thiophen-3-yl]-2-oxoacetate is CCOC(=O)C(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of ethyl 2-[5-(4-nitrophenyl)thiophen-3-yl]-2-oxoacetate?
The InChIKey is WJGLBXMISBPMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO5S/c1-2-20-14(17)13(16)10-7-12(21-8-10)9-3-5-11(6-4-9)15(18)19/h3-8H,2H2,1H3.
What are the key properties of ethyl 2-[5-(4-nitrophenyl)thiophen-3-yl]-2-oxoacetate?
ethyl 2-[5-(4-nitrophenyl)thiophen-3-yl]-2-oxoacetate has a molecular weight of 305.31 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-nitrophenyl)thiophen-3-yl]-2-oxoacetate is sourced from PubChem (CID 134918405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).