[2-(2-methoxyanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

C14H12N2O6S — CID 2097446

IUPAC[2-(2-methoxyanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCOc1ccccc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C14H12N2O6S/c1-21-10-5-3-2-4-9(10)15-12(17)8-22-14(18)11-6-7-13(23-11)16(19)20/h2-7H,8H2,1H3,(H,15,17)
InChIKeyNIXOFIMSZROJDC-UHFFFAOYSA-N
MW336.33 g/mol
LogP2.46
Rot. Bonds6

About [2-(2-methoxyanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

[2-(2-methoxyanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 2097446) has the molecular formula C14H12N2O6S and a molecular weight of 336.33 g/mol. Its IUPAC name is [2-(2-methoxyanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxyanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
PubChem CID2097446
Molecular FormulaC14H12N2O6S
Molecular Weight336.33 g/mol
Exact Mass336.04
IUPAC Name[2-(2-methoxyanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCOc1ccccc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C14H12N2O6S/c1-21-10-5-3-2-4-9(10)15-12(17)8-22-14(18)11-6-7-13(23-11)16(19)20/h2-7H,8H2,1H3,(H,15,17)
InChIKeyNIXOFIMSZROJDC-UHFFFAOYSA-N
XLogP2.46
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 2097446) is [2-(2-methoxyanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-(2-methoxyanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-(2-methoxyanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is COc1ccccc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of [2-(2-methoxyanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is NIXOFIMSZROJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6S/c1-21-10-5-3-2-4-9(10)15-12(17)8-22-14(18)11-6-7-13(23-11)16(19)20/h2-7H,8H2,1H3,(H,15,17).
What are the key properties of [2-(2-methoxyanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
[2-(2-methoxyanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 336.33 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 2097446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).