(2-oxo-2-thiophen-2-ylethyl) 4-ethoxy-3-nitrobenzoate

C15H13NO6S — CID 9390793

IUPAC(2-oxo-2-thiophen-2-ylethyl) 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)c2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13NO6S/c1-2-21-13-6-5-10(8-11(13)16(19)20)15(18)22-9-12(17)14-4-3-7-23-14/h3-8H,2,9H2,1H3
InChIKeyJRTMLDJLIDPILM-UHFFFAOYSA-N
MW335.34 g/mol
LogP3.09
Rot. Bonds7

About (2-oxo-2-thiophen-2-ylethyl) 4-ethoxy-3-nitrobenzoate

(2-oxo-2-thiophen-2-ylethyl) 4-ethoxy-3-nitrobenzoate (PubChem CID 9390793) has the molecular formula C15H13NO6S and a molecular weight of 335.34 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 4-ethoxy-3-nitrobenzoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 4-ethoxy-3-nitrobenzoate
PubChem CID9390793
Molecular FormulaC15H13NO6S
Molecular Weight335.34 g/mol
Exact Mass335.05
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)c2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13NO6S/c1-2-21-13-6-5-10(8-11(13)16(19)20)15(18)22-9-12(17)14-4-3-7-23-14/h3-8H,2,9H2,1H3
InChIKeyJRTMLDJLIDPILM-UHFFFAOYSA-N
XLogP3.09
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 53.09
H-Bond Donors ≤ 50
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

(2-oxo-2-thiophen-2-ylethyl) 4-(methylamino)-3-nitrobenzoate
CID 7650960
[2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390776
[2-(4-chlorophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9389605
(4-ethoxy-2-nitrophenyl) thiophene-2-carboxylate
CID 118142253
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9388457
(2-oxo-2-thiophen-2-ylethyl) 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7837377
[2-(cyclopropylamino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390119
(2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389545
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390137
(4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389583
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-ethoxy-3-nitrobenzoate
CID 9390533
(2-oxo-2-thiophen-2-ylethyl) 5-chloro-2-nitrobenzoate
CID 2602739

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 4-ethoxy-3-nitrobenzoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 4-ethoxy-3-nitrobenzoate (CID 9390793) is (2-oxo-2-thiophen-2-ylethyl) 4-ethoxy-3-nitrobenzoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 4-ethoxy-3-nitrobenzoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 4-ethoxy-3-nitrobenzoate is CCOc1ccc(C(=O)OCC(=O)c2cccs2)cc1[N+](=O)[O-].
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 4-ethoxy-3-nitrobenzoate?
The InChIKey is JRTMLDJLIDPILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO6S/c1-2-21-13-6-5-10(8-11(13)16(19)20)15(18)22-9-12(17)14-4-3-7-23-14/h3-8H,2,9H2,1H3.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 4-ethoxy-3-nitrobenzoate?
(2-oxo-2-thiophen-2-ylethyl) 4-ethoxy-3-nitrobenzoate has a molecular weight of 335.34 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 4-ethoxy-3-nitrobenzoate is sourced from PubChem (CID 9390793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).