1-O-ethyl 3-O-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 5-nitrobenzene-1,3-dicarboxylate

C19H19N3O8S — CID 33328996

IUPAC1-O-ethyl 3-O-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 5-nitrobenzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC(=O)NC(=O)NCCc2cccs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O8S/c1-2-29-17(24)12-8-13(10-14(9-12)22(27)28)18(25)30-11-16(23)21-19(26)20-6-5-15-4-3-7-31-15/h3-4,7-10H,2,5-6,11H2,1H3,(H2,20,21,23,26)
InChIKeyMOBQWNXIVCQHEN-UHFFFAOYSA-N
MW449.44 g/mol
LogP2.06
Rot. Bonds9

About 1-O-ethyl 3-O-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 5-nitrobenzene-1,3-dicarboxylate

1-O-ethyl 3-O-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 33328996) has the molecular formula C19H19N3O8S and a molecular weight of 449.44 g/mol. Its IUPAC name is 1-O-ethyl 3-O-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 3-O-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 5-nitrobenzene-1,3-dicarboxylate
PubChem CID33328996
Molecular FormulaC19H19N3O8S
Molecular Weight449.44 g/mol
Exact Mass449.09
IUPAC Name1-O-ethyl 3-O-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 5-nitrobenzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC(=O)NC(=O)NCCc2cccs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O8S/c1-2-29-17(24)12-8-13(10-14(9-12)22(27)28)18(25)30-11-16(23)21-19(26)20-6-5-15-4-3-7-31-15/h3-4,7-10H,2,5-6,11H2,1H3,(H2,20,21,23,26)
InChIKeyMOBQWNXIVCQHEN-UHFFFAOYSA-N
XLogP2.06
TPSA153.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-O-ethyl 3-O-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 5-nitrobenzene-1,3-dicarboxylate with MolForge

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Related Compounds

[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2,4,6-trimethylbenzoate
CID 55384222
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-4-nitrobenzoate
CID 7604249
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 27717102
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 5-sulfamoylthiophene-3-carboxylate
CID 24531108
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(2-methylpropoxy)benzoate
CID 33340577
1-O-ethyl 3-O-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 55402001
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-2-nitrobenzoate
CID 8947367
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate
CID 27213915
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 55444769
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(thiophene-2-carbonyl)benzoate
CID 55386197
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 27028526
ethyl 2-(2-thiophen-2-ylethylcarbamoylamino)acetate
CID 43445634

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 1-O-ethyl 3-O-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 5-nitrobenzene-1,3-dicarboxylate (CID 33328996) is 1-O-ethyl 3-O-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 3-O-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-ethyl 3-O-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 5-nitrobenzene-1,3-dicarboxylate is CCOC(=O)c1cc(C(=O)OCC(=O)NC(=O)NCCc2cccs2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-O-ethyl 3-O-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is MOBQWNXIVCQHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O8S/c1-2-29-17(24)12-8-13(10-14(9-12)22(27)28)18(25)30-11-16(23)21-19(26)20-6-5-15-4-3-7-31-15/h3-4,7-10H,2,5-6,11H2,1H3,(H2,20,21,23,26).
What are the key properties of 1-O-ethyl 3-O-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 5-nitrobenzene-1,3-dicarboxylate?
1-O-ethyl 3-O-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 449.44 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 33328996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).