[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-bis(thiophen-2-ylmethyl)azanium

C19H20N3O4S2+ — CID 8800903

IUPAC[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-bis(thiophen-2-ylmethyl)azanium
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C[NH+](Cc1cccs1)Cc1cccs1
InChIInChI=1S/C19H19N3O4S2/c1-26-18-7-6-14(22(24)25)10-17(18)20-19(23)13-21(11-15-4-2-8-27-15)12-16-5-3-9-28-16/h2-10H,11-13H2,1H3,(H,20,23)/p+1
InChIKeyHDTIEEAMODQPFB-UHFFFAOYSA-O
MW418.52 g/mol
LogP2.95
Rot. Bonds9

About [2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-bis(thiophen-2-ylmethyl)azanium

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-bis(thiophen-2-ylmethyl)azanium (PubChem CID 8800903) has the molecular formula C19H20N3O4S2+ and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-bis(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-bis(thiophen-2-ylmethyl)azanium
PubChem CID8800903
Molecular FormulaC19H20N3O4S2+
Molecular Weight418.52 g/mol
Exact Mass418.09
IUPAC Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-bis(thiophen-2-ylmethyl)azanium
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C[NH+](Cc1cccs1)Cc1cccs1
InChIInChI=1S/C19H19N3O4S2/c1-26-18-7-6-14(22(24)25)10-17(18)20-19(23)13-21(11-15-4-2-8-27-15)12-16-5-3-9-28-16/h2-10H,11-13H2,1H3,(H,20,23)/p+1
InChIKeyHDTIEEAMODQPFB-UHFFFAOYSA-O
XLogP2.95
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.95
H-Bond Donors ≤ 52
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-[bis(thiophen-2-ylmethyl)amino]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 8800904
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055232
2-amino-N-(2-methoxy-5-nitrophenyl)-2-thiophen-2-ylacetamide
CID 115285994
N-(2-methoxy-5-nitrophenyl)-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propanamide
CID 47535135
2-amino-2-ethyl-N-(2-methoxy-5-nitrophenyl)butanamide
CID 79809415
N-(2-methoxy-4-nitrophenyl)-2-[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 31480038
2-(2-aminoethoxy)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 79464169
ethyl-[2-(ethylamino)-2-oxoethyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium
CID 9433030
N-(2-methoxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949950
benzyl-(2-hydroxyethyl)-[3-(2-methoxy-5-nitroanilino)-3-oxopropyl]azanium
CID 2168234
[2-(3,4-dimethoxyanilino)-2-oxoethyl]-(furan-2-ylmethyl)-(thiophen-2-ylmethyl)azanium
CID 8677873

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-bis(thiophen-2-ylmethyl)azanium?
The IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-bis(thiophen-2-ylmethyl)azanium (CID 8800903) is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-bis(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-bis(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-bis(thiophen-2-ylmethyl)azanium is COc1ccc([N+](=O)[O-])cc1NC(=O)C[NH+](Cc1cccs1)Cc1cccs1.
What is the InChIKey of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-bis(thiophen-2-ylmethyl)azanium?
The InChIKey is HDTIEEAMODQPFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19N3O4S2/c1-26-18-7-6-14(22(24)25)10-17(18)20-19(23)13-21(11-15-4-2-8-27-15)12-16-5-3-9-28-16/h2-10H,11-13H2,1H3,(H,20,23)/p+1.
What are the key properties of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-bis(thiophen-2-ylmethyl)azanium?
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-bis(thiophen-2-ylmethyl)azanium has a molecular weight of 418.52 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-bis(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 8800903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).