[2-(2,5-diethylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

C17H17NO5S — CID 7860970

IUPAC[2-(2,5-diethylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCCc1ccc(CC)c(C(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c1
InChIInChI=1S/C17H17NO5S/c1-3-11-5-6-12(4-2)13(9-11)14(19)10-23-17(20)15-7-8-16(24-15)18(21)22/h5-9H,3-4,10H2,1-2H3
InChIKeyXMXXSAHGTSQXLI-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.82
Rot. Bonds7

About [2-(2,5-diethylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

[2-(2,5-diethylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 7860970) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is [2-(2,5-diethylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-diethylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
PubChem CID7860970
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name[2-(2,5-diethylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCCc1ccc(CC)c(C(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c1
InChIInChI=1S/C17H17NO5S/c1-3-11-5-6-12(4-2)13(9-11)14(19)10-23-17(20)15-7-8-16(24-15)18(21)22/h5-9H,3-4,10H2,1-2H3
InChIKeyXMXXSAHGTSQXLI-UHFFFAOYSA-N
XLogP3.82
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.82
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-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2499208
2-(3-ethylphenoxy)ethyl 5-nitrothiophene-2-carboxylate
CID 55317876
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2612332
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2613688
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2403270
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7605061
[(E)-but-2-enyl] 5-nitrothiophene-2-carboxylate
CID 55476064
[2-(4-acetamidoanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 4843131
[2-(3,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2613523
[2-(benzylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 4651019
[2-(2,5-diethylphenyl)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8013104
[2-(2,5-diethylphenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 7864701

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-diethylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-(2,5-diethylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 7860970) is [2-(2,5-diethylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-(2,5-diethylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-(2,5-diethylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is CCc1ccc(CC)c(C(=O)COC(=O)c2ccc([N+](=O)[O-])s2)c1.
What is the InChIKey of [2-(2,5-diethylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is XMXXSAHGTSQXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-3-11-5-6-12(4-2)13(9-11)14(19)10-23-17(20)15-7-8-16(24-15)18(21)22/h5-9H,3-4,10H2,1-2H3.
What are the key properties of [2-(2,5-diethylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
[2-(2,5-diethylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 347.39 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-diethylphenyl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 7860970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).