[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium

C17H20ClN4O4S+ — CID 8906350

IUPAC[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
SMILESCC[NH+](CC(=O)NCc1cccs1)CC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H19ClN4O4S/c1-2-21(10-16(23)19-9-13-4-3-7-27-13)11-17(24)20-14-8-12(18)5-6-15(14)22(25)26/h3-8H,2,9-11H2,1H3,(H,19,23)(H,20,24)/p+1
InChIKeyVAELAQMRIBXLAB-UHFFFAOYSA-O
MW411.89 g/mol
LogP1.47
Rot. Bonds9

About [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium

[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium (PubChem CID 8906350) has the molecular formula C17H20ClN4O4S+ and a molecular weight of 411.89 g/mol. Its IUPAC name is [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium.

Molecular Properties

Compound Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
PubChem CID8906350
Molecular FormulaC17H20ClN4O4S+
Molecular Weight411.89 g/mol
Exact Mass411.09
IUPAC Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
SMILESCC[NH+](CC(=O)NCc1cccs1)CC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H19ClN4O4S/c1-2-21(10-16(23)19-9-13-4-3-7-27-13)11-17(24)20-14-8-12(18)5-6-15(14)22(25)26/h3-8H,2,9-11H2,1H3,(H,19,23)(H,20,24)/p+1
InChIKeyVAELAQMRIBXLAB-UHFFFAOYSA-O
XLogP1.47
TPSA105.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-chloro-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide
CID 9113455
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8965814
ethyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8906119
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-chloro-2-nitrobenzoate
CID 2590084
ethyl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8906338
ethyl-[2-(4-ethylanilino)-2-oxoethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8906112
ethyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-(thiophen-2-ylmethyl)azanium
CID 8718187
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-bis(thiophen-2-ylmethyl)azanium
CID 8800767
[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium
CID 9304248
ethyl-[2-oxo-2-(3-sulfamoylanilino)ethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 7830915
benzyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-methylazanium
CID 8901362
ethyl-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8905716

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium?
The IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium (CID 8906350) is [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium.
What is the SMILES notation for [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium?
The canonical SMILES for [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium is CC[NH+](CC(=O)NCc1cccs1)CC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium?
The InChIKey is VAELAQMRIBXLAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19ClN4O4S/c1-2-21(10-16(23)19-9-13-4-3-7-27-13)11-17(24)20-14-8-12(18)5-6-15(14)22(25)26/h3-8H,2,9-11H2,1H3,(H,19,23)(H,20,24)/p+1.
What are the key properties of [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium?
[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium has a molecular weight of 411.89 g/mol, XLogP of 1.47, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium is sourced from PubChem (CID 8906350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).