ethyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-(thiophen-2-ylmethyl)azanium

C16H20N3O4S+ — CID 8718187

IUPACethyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-(thiophen-2-ylmethyl)azanium
SMILESCC[NH+](CC(=O)Nc1ccc(OC)cc1[N+](=O)[O-])Cc1cccs1
InChIInChI=1S/C16H19N3O4S/c1-3-18(10-13-5-4-8-24-13)11-16(20)17-14-7-6-12(23-2)9-15(14)19(21)22/h4-9H,3,10-11H2,1-2H3,(H,17,20)/p+1
InChIKeyRIAUHDMEQXHXCP-UHFFFAOYSA-O
MW350.42 g/mol
LogP1.71
Rot. Bonds8

About ethyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-(thiophen-2-ylmethyl)azanium

ethyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-(thiophen-2-ylmethyl)azanium (PubChem CID 8718187) has the molecular formula C16H20N3O4S+ and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Nameethyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-(thiophen-2-ylmethyl)azanium
PubChem CID8718187
Molecular FormulaC16H20N3O4S+
Molecular Weight350.42 g/mol
Exact Mass350.12
IUPAC Nameethyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-(thiophen-2-ylmethyl)azanium
SMILESCC[NH+](CC(=O)Nc1ccc(OC)cc1[N+](=O)[O-])Cc1cccs1
InChIInChI=1S/C16H19N3O4S/c1-3-18(10-13-5-4-8-24-13)11-16(20)17-14-7-6-12(23-2)9-15(14)19(21)22/h4-9H,3,10-11H2,1-2H3,(H,17,20)/p+1
InChIKeyRIAUHDMEQXHXCP-UHFFFAOYSA-O
XLogP1.71
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.71
H-Bond Donors ≤ 52
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-(2-methoxy-5-nitroanilino)-2-oxoethyl]-bis(thiophen-2-ylmethyl)azanium
CID 8800903
2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 8677941
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8965814
N-(2-nitro-4-propoxyphenyl)-2-thiophen-2-ylacetamide
CID 110492997
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
CID 9103275
3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide
CID 5142693
N-(4-methoxy-2-nitrophenyl)-2-phenylacetamide
CID 3101369
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055266
[2-(2-chloroanilino)-2-oxoethyl]-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium
CID 9037777
[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8906350
[2-(3,5-dimethylanilino)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718095
3-ethoxy-N-(4-methoxy-2-nitrophenyl)propanamide
CID 2975661

Frequently Asked Questions

What is the IUPAC name of ethyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-(thiophen-2-ylmethyl)azanium?
The IUPAC name of ethyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-(thiophen-2-ylmethyl)azanium (CID 8718187) is ethyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for ethyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for ethyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-(thiophen-2-ylmethyl)azanium is CC[NH+](CC(=O)Nc1ccc(OC)cc1[N+](=O)[O-])Cc1cccs1.
What is the InChIKey of ethyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-(thiophen-2-ylmethyl)azanium?
The InChIKey is RIAUHDMEQXHXCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19N3O4S/c1-3-18(10-13-5-4-8-24-13)11-16(20)17-14-7-6-12(23-2)9-15(14)19(21)22/h4-9H,3,10-11H2,1-2H3,(H,17,20)/p+1.
What are the key properties of ethyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-(thiophen-2-ylmethyl)azanium?
ethyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-(thiophen-2-ylmethyl)azanium has a molecular weight of 350.42 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 8718187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).