[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 2-nitrobenzoate

C15H13NO5S — CID 18194948

IUPAC[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 2-nitrobenzoate
SMILESCCc1ccc(C(=O)COC(=O)c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C15H13NO5S/c1-2-10-7-8-14(22-10)13(17)9-21-15(18)11-5-3-4-6-12(11)16(19)20/h3-8H,2,9H2,1H3
InChIKeyCSKJUOYAZGYABW-UHFFFAOYSA-N
MW319.34 g/mol
LogP3.26
Rot. Bonds6

About [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 2-nitrobenzoate

[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 2-nitrobenzoate (PubChem CID 18194948) has the molecular formula C15H13NO5S and a molecular weight of 319.34 g/mol. Its IUPAC name is [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 2-nitrobenzoate
PubChem CID18194948
Molecular FormulaC15H13NO5S
Molecular Weight319.34 g/mol
Exact Mass319.05
IUPAC Name[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 2-nitrobenzoate
SMILESCCc1ccc(C(=O)COC(=O)c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C15H13NO5S/c1-2-10-7-8-14(22-10)13(17)9-21-15(18)11-5-3-4-6-12(11)16(19)20/h3-8H,2,9H2,1H3
InChIKeyCSKJUOYAZGYABW-UHFFFAOYSA-N
XLogP3.26
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
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

2-(2-chloro-6-nitrophenoxy)-1-(5-ethylthiophen-2-yl)ethanone
CID 103764386
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
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[2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate
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[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7852006
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 2-nitrobenzoate
CID 18169528
ethyl 5-ethyl-4-methyl-2-[[2-(2-nitrobenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2619442
[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 9-oxofluorene-2-carboxylate
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ethoxycarbonyl 2-nitrobenzoate
CID 19805482
[2-(2-nitrophenyl)-2-oxoethyl] nitrate
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[2-(1-adamantyl)-2-oxoethyl] 2-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 2-nitrobenzoate?
The IUPAC name of [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 2-nitrobenzoate (CID 18194948) is [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 2-nitrobenzoate?
The canonical SMILES for [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 2-nitrobenzoate is CCc1ccc(C(=O)COC(=O)c2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 2-nitrobenzoate?
The InChIKey is CSKJUOYAZGYABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5S/c1-2-10-7-8-14(22-10)13(17)9-21-15(18)11-5-3-4-6-12(11)16(19)20/h3-8H,2,9H2,1H3.
What are the key properties of [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 2-nitrobenzoate?
[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 2-nitrobenzoate has a molecular weight of 319.34 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 2-nitrobenzoate is sourced from PubChem (CID 18194948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).