[2-(2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate

C13H10N2O5S — CID 5202071

IUPAC[2-(2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O5S/c16-12(8-20-13(17)11-6-3-7-21-11)14-9-4-1-2-5-10(9)15(18)19/h1-7H,8H2,(H,14,16)
InChIKeyREBYHMSBSGZSLO-UHFFFAOYSA-N
MW306.30 g/mol
LogP2.45
Rot. Bonds5

About [2-(2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate

[2-(2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 5202071) has the molecular formula C13H10N2O5S and a molecular weight of 306.30 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
PubChem CID5202071
Molecular FormulaC13H10N2O5S
Molecular Weight306.30 g/mol
Exact Mass306.03
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
SMILESO=C(COC(=O)c1cccs1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O5S/c16-12(8-20-13(17)11-6-3-7-21-11)14-9-4-1-2-5-10(9)15(18)19/h1-7H,8H2,(H,14,16)
InChIKeyREBYHMSBSGZSLO-UHFFFAOYSA-N
XLogP2.45
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
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-[[4-(Acetylamino)phenyl]amino]-2-oxoethyl 5-methyl-2-thiophenecarboxylate
CID 2378830
(2-Anilino-2-oxoethyl) 5-nitrothiophene-2-carboxylate
CID 2401195
[2-(4-Fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2613612
[1-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 3254086
[2-(2-Nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 5167185
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 16320944
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate
CID 2403219
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] thiophene-2-carboxylate
CID 2645812
[2-(3,4-Difluoroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 3687826
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate
CID 4784326
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] thiophene-2-carboxylate
CID 8631619
(N-phenylcarbamoyl)methyl thiophene-2-carboxylate
CID 1078163

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate (CID 5202071) is [2-(2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate is O=C(COC(=O)c1cccs1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is REBYHMSBSGZSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5S/c16-12(8-20-13(17)11-6-3-7-21-11)14-9-4-1-2-5-10(9)15(18)19/h1-7H,8H2,(H,14,16).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate?
[2-(2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 306.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 5202071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).