[2-(4-acetamidoanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

C15H13N3O6S — CID 4843131

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C15H13N3O6S/c1-9(19)16-10-2-4-11(5-3-10)17-13(20)8-24-15(21)12-6-7-14(25-12)18(22)23/h2-7H,8H2,1H3,(H,16,19)(H,17,20)
InChIKeyAGDGLKUOKZBLSK-UHFFFAOYSA-N
MW363.35 g/mol
LogP2.41
Rot. Bonds6

About [2-(4-acetamidoanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

[2-(4-acetamidoanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 4843131) has the molecular formula C15H13N3O6S and a molecular weight of 363.35 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
PubChem CID4843131
Molecular FormulaC15H13N3O6S
Molecular Weight363.35 g/mol
Exact Mass363.05
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C15H13N3O6S/c1-9(19)16-10-2-4-11(5-3-10)17-13(20)8-24-15(21)12-6-7-14(25-12)18(22)23/h2-7H,8H2,1H3,(H,16,19)(H,17,20)
InChIKeyAGDGLKUOKZBLSK-UHFFFAOYSA-N
XLogP2.41
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 52.41
H-Bond Donors ≤ 52
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-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2613612
[2-oxo-2-(4-phenylanilino)ethyl] 5-nitrothiophene-2-carboxylate
CID 2612182
[2-(3,4-dimethylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2613523
[2-(benzylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 4651019
[2-oxo-2-(1-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate
CID 3303189
[2-oxo-2-(2-phenoxyanilino)ethyl] 5-nitrothiophene-2-carboxylate
CID 9364395
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 5-nitrothiophene-2-carboxylate
CID 7861002
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-(furan-2-carbonylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 24557715
[(E)-but-2-enyl] 5-nitrothiophene-2-carboxylate
CID 55476064
[4-[(4-methoxyphenyl)carbamoyl]phenyl]methyl 5-nitrothiophene-2-carboxylate
CID 24557713
(2-anilino-2-oxoethyl) 5-methylthiophene-2-carboxylate
CID 2503022

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 4843131) is [2-(4-acetamidoanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])s2)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is AGDGLKUOKZBLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6S/c1-9(19)16-10-2-4-11(5-3-10)17-13(20)8-24-15(21)12-6-7-14(25-12)18(22)23/h2-7H,8H2,1H3,(H,16,19)(H,17,20).
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
[2-(4-acetamidoanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 363.35 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 4843131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).