[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate

C16H14ClN3O6S — CID 4845688

IUPAC[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C16H14ClN3O6S/c1-19(8-13(21)18-11-5-3-2-4-10(11)17)14(22)9-26-16(23)12-6-7-15(27-12)20(24)25/h2-7H,8-9H2,1H3,(H,18,21)
InChIKeyOBOSWGQNSOCFOR-UHFFFAOYSA-N
MW411.82 g/mol
LogP2.56
Rot. Bonds7

About [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate

[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 4845688) has the molecular formula C16H14ClN3O6S and a molecular weight of 411.82 g/mol. Its IUPAC name is [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
PubChem CID4845688
Molecular FormulaC16H14ClN3O6S
Molecular Weight411.82 g/mol
Exact Mass411.03
IUPAC Name[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C16H14ClN3O6S/c1-19(8-13(21)18-11-5-3-2-4-10(11)17)14(22)9-26-16(23)12-6-7-15(27-12)20(24)25/h2-7H,8-9H2,1H3,(H,18,21)
InChIKeyOBOSWGQNSOCFOR-UHFFFAOYSA-N
XLogP2.56
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.82
LogP ≤ 52.56
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-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-Chloroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 724478
[2-[[2-(2-Chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 2082531
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate
CID 2403219
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 5-nitrothiophene-2-carboxylate
CID 4784326
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-chlorothiophene-2-carboxylate
CID 9107360
[2-(3-Chloro-4-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2094622
[2-(4-Chloro-2-fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2418526
[2-(3-Fluoroanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2612176
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 2613325

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 4845688) is [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate is CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is OBOSWGQNSOCFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O6S/c1-19(8-13(21)18-11-5-3-2-4-10(11)17)14(22)9-26-16(23)12-6-7-15(27-12)20(24)25/h2-7H,8-9H2,1H3,(H,18,21).
What are the key properties of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 411.82 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 4845688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).