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

C14H13NO4S — CID 134838019

IUPACethyl 2-[2-(4-nitrophenyl)thiophen-3-yl]acetate
SMILESCCOC(=O)Cc1ccsc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13NO4S/c1-2-19-13(16)9-11-7-8-20-14(11)10-3-5-12(6-4-10)15(17)18/h3-8H,2,9H2,1H3
InChIKeyNVLROFGTEGILJG-UHFFFAOYSA-N
MW291.33 g/mol
LogP3.43
Rot. Bonds5

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

ethyl 2-[2-(4-nitrophenyl)thiophen-3-yl]acetate (PubChem CID 134838019) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is ethyl 2-[2-(4-nitrophenyl)thiophen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-nitrophenyl)thiophen-3-yl]acetate
PubChem CID134838019
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Nameethyl 2-[2-(4-nitrophenyl)thiophen-3-yl]acetate
SMILESCCOC(=O)Cc1ccsc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13NO4S/c1-2-19-13(16)9-11-7-8-20-14(11)10-3-5-12(6-4-10)15(17)18/h3-8H,2,9H2,1H3
InChIKeyNVLROFGTEGILJG-UHFFFAOYSA-N
XLogP3.43
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-[5-(3-Nitrophenyl)thiophen-2-yl]propanoic acid
CID 25210476
4-nitro-N'-[(thiophen-2-ylacetyl)oxy]benzenecarboximidamide
CID 5863100
(4-Nitrophenyl)methyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2370754
Ethyl 3'-nitro-3-oxo-5-(thiophen-2-yl)-1,2,3,6-tetrahydro-[1,1'-biphenyl]-2-carboxylate
CID 5079417
[[Amino-(4-nitrophenyl)methylidene]amino] 2-thiophen-2-ylacetate
CID 2923579
(4-Nitrophenyl)methyl 3-methylthiophene-2-carboxylate
CID 2365573
(1Z)-2-(4-nitrophenyl)-N'-[(thiophen-2-ylacetyl)oxy]ethanimidamide
CID 6288334
Ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
CID 11057204
Ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-(4-nitrophenyl)acetate
CID 11825409
Ethyl 2-nitro-5-thiophen-3-ylbenzoate
CID 86060112
2-Thiophen-2-ylethyl 4-nitrobenzoate
CID 95161510
Ethyl 2-[5-(4-nitrophenyl)thiophen-3-yl]-2-oxoacetate
CID 134918405

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-nitrophenyl)thiophen-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(4-nitrophenyl)thiophen-3-yl]acetate (CID 134838019) is ethyl 2-[2-(4-nitrophenyl)thiophen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-nitrophenyl)thiophen-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(4-nitrophenyl)thiophen-3-yl]acetate is CCOC(=O)Cc1ccsc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-[2-(4-nitrophenyl)thiophen-3-yl]acetate?
The InChIKey is NVLROFGTEGILJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-2-19-13(16)9-11-7-8-20-14(11)10-3-5-12(6-4-10)15(17)18/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 2-[2-(4-nitrophenyl)thiophen-3-yl]acetate?
ethyl 2-[2-(4-nitrophenyl)thiophen-3-yl]acetate has a molecular weight of 291.33 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-nitrophenyl)thiophen-3-yl]acetate is sourced from PubChem (CID 134838019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).