[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate

C17H18N2O6S — CID 33479245

IUPAC[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2cc(C)sc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O6S/c1-4-24-12-5-6-14(15(8-12)19(22)23)18-16(20)9-25-17(21)13-7-10(2)26-11(13)3/h5-8H,4,9H2,1-3H3,(H,18,20)
InChIKeyXUXSHZFWGDZMCQ-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.47
Rot. Bonds7

About [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate

[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate (PubChem CID 33479245) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
PubChem CID33479245
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2cc(C)sc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O6S/c1-4-24-12-5-6-14(15(8-12)19(22)23)18-16(20)9-25-17(21)13-7-10(2)26-11(13)3/h5-8H,4,9H2,1-3H3,(H,18,20)
InChIKeyXUXSHZFWGDZMCQ-UHFFFAOYSA-N
XLogP3.47
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
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-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648323
2-O-[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 30209850
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] quinoline-5-carboxylate
CID 26061714
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 55394390
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
N-(4-ethoxy-2-nitrophenyl)-2-phenoxyacetamide
CID 2876934
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 18192393
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 16961002
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate
CID 27985221
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 41073202
3-chloro-N-(4-ethoxy-2-nitrophenyl)propanamide
CID 4644339

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate (CID 33479245) is [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate is CCOc1ccc(NC(=O)COC(=O)c2cc(C)sc2C)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
The InChIKey is XUXSHZFWGDZMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-4-24-12-5-6-14(15(8-12)19(22)23)18-16(20)9-25-17(21)13-7-10(2)26-11(13)3/h5-8H,4,9H2,1-3H3,(H,18,20).
What are the key properties of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate?
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate has a molecular weight of 378.41 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 33479245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).