[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium

C20H26N3O4S+ — CID 9055266

IUPAC[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
SMILESCc1cc(NC(=O)C[NH+](Cc2cccs2)C[C@H]2CCCO2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C20H25N3O4S/c1-14-9-18(19(23(25)26)10-15(14)2)21-20(24)13-22(11-16-5-3-7-27-16)12-17-6-4-8-28-17/h4,6,8-10,16H,3,5,7,11-13H2,1-2H3,(H,21,24)/p+1/t16-/m1/s1
InChIKeyCXJSVQFYZZMBGV-MRXNPFEDSA-O
MW404.51 g/mol
LogP2.48
Rot. Bonds8

About [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium (PubChem CID 9055266) has the molecular formula C20H26N3O4S+ and a molecular weight of 404.51 g/mol. Its IUPAC name is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
PubChem CID9055266
Molecular FormulaC20H26N3O4S+
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
SMILESCc1cc(NC(=O)C[NH+](Cc2cccs2)C[C@H]2CCCO2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C20H25N3O4S/c1-14-9-18(19(23(25)26)10-15(14)2)21-20(24)13-22(11-16-5-3-7-27-16)12-17-6-4-8-28-17/h4,6,8-10,16H,3,5,7,11-13H2,1-2H3,(H,21,24)/p+1/t16-/m1/s1
InChIKeyCXJSVQFYZZMBGV-MRXNPFEDSA-O
XLogP2.48
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.48
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

N-(4,5-dimethyl-2-nitrophenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055265
[2-(2,5-dimethylanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055138
[(2R)-oxolan-2-yl]methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-(thiophen-2-ylmethyl)azanium
CID 9055194
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055232
(2-anilino-2-oxoethyl)-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9054978
[2-(2-methoxycarbonylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055208
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055542
[2-(2-benzylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055360
[2-(methylcarbamoylamino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055440
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055512
[2-(3-methylsulfonylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 8926216
[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055588

Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium (CID 9055266) is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium is Cc1cc(NC(=O)C[NH+](Cc2cccs2)C[C@H]2CCCO2)c([N+](=O)[O-])cc1C.
What is the InChIKey of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The InChIKey is CXJSVQFYZZMBGV-MRXNPFEDSA-O. The full InChI is InChI=1S/C20H25N3O4S/c1-14-9-18(19(23(25)26)10-15(14)2)21-20(24)13-22(11-16-5-3-7-27-16)12-17-6-4-8-28-17/h4,6,8-10,16H,3,5,7,11-13H2,1-2H3,(H,21,24)/p+1/t16-/m1/s1.
What are the key properties of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium has a molecular weight of 404.51 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 9055266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).