[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(dimethylamino)-5-nitrobenzoate

C17H18N4O6S — CID 55444769

IUPAC[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(dimethylamino)-5-nitrobenzoate
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)NC(=O)NCc1cccs1
InChIInChI=1S/C17H18N4O6S/c1-20(2)14-6-5-11(21(25)26)8-13(14)16(23)27-10-15(22)19-17(24)18-9-12-4-3-7-28-12/h3-8H,9-10H2,1-2H3,(H2,18,19,22,24)
InChIKeyGWLNFONYTQVRLD-UHFFFAOYSA-N
MW406.42 g/mol
LogP1.91
Rot. Bonds7

About [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(dimethylamino)-5-nitrobenzoate

[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(dimethylamino)-5-nitrobenzoate (PubChem CID 55444769) has the molecular formula C17H18N4O6S and a molecular weight of 406.42 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(dimethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(dimethylamino)-5-nitrobenzoate
PubChem CID55444769
Molecular FormulaC17H18N4O6S
Molecular Weight406.42 g/mol
Exact Mass406.09
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(dimethylamino)-5-nitrobenzoate
SMILESCN(C)c1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)NC(=O)NCc1cccs1
InChIInChI=1S/C17H18N4O6S/c1-20(2)14-6-5-11(21(25)26)8-13(14)16(23)27-10-15(22)19-17(24)18-9-12-4-3-7-28-12/h3-8H,9-10H2,1-2H3,(H2,18,19,22,24)
InChIKeyGWLNFONYTQVRLD-UHFFFAOYSA-N
XLogP1.91
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-4-nitrobenzoate
CID 7148954
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684669
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 24682256
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684906
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate
CID 27213915
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 27028526
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 24523725
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2636732
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-bromo-5-sulfamoylbenzoate
CID 27271058
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684908
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2,3-dichlorobenzoate
CID 27213023
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684824

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(dimethylamino)-5-nitrobenzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(dimethylamino)-5-nitrobenzoate (CID 55444769) is [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(dimethylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(dimethylamino)-5-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(dimethylamino)-5-nitrobenzoate is CN(C)c1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)NC(=O)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(dimethylamino)-5-nitrobenzoate?
The InChIKey is GWLNFONYTQVRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O6S/c1-20(2)14-6-5-11(21(25)26)8-13(14)16(23)27-10-15(22)19-17(24)18-9-12-4-3-7-28-12/h3-8H,9-10H2,1-2H3,(H2,18,19,22,24).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(dimethylamino)-5-nitrobenzoate?
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(dimethylamino)-5-nitrobenzoate has a molecular weight of 406.42 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(dimethylamino)-5-nitrobenzoate is sourced from PubChem (CID 55444769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).