[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate

C16H15N3O7S — CID 27213915

IUPAC[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC(=O)NCc2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O7S/c1-25-13-5-4-10(7-12(13)19(23)24)15(21)26-9-14(20)18-16(22)17-8-11-3-2-6-27-11/h2-7H,8-9H2,1H3,(H2,17,18,20,22)
InChIKeyDZWYKZLPMCKFMI-UHFFFAOYSA-N
MW393.38 g/mol
LogP1.85
Rot. Bonds7

About [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate

[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate (PubChem CID 27213915) has the molecular formula C16H15N3O7S and a molecular weight of 393.38 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate
PubChem CID27213915
Molecular FormulaC16H15N3O7S
Molecular Weight393.38 g/mol
Exact Mass393.06
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NC(=O)NCc2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O7S/c1-25-13-5-4-10(7-12(13)19(23)24)15(21)26-9-14(20)18-16(22)17-8-11-3-2-6-27-11/h2-7H,8-9H2,1H3,(H2,17,18,20,22)
InChIKeyDZWYKZLPMCKFMI-UHFFFAOYSA-N
XLogP1.85
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 27028526
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate
CID 2631007
[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2475790
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55445341
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoate
CID 28598905
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-hydroxy-3-methoxybenzoate
CID 39599777
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-nitrobenzoate
CID 2562080
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-chloro-3-methylsulfonylbenzoate
CID 27270268
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 55444769
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16961857
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 5038321

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate (CID 27213915) is [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)OCC(=O)NC(=O)NCc2cccs2)cc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate?
The InChIKey is DZWYKZLPMCKFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O7S/c1-25-13-5-4-10(7-12(13)19(23)24)15(21)26-9-14(20)18-16(22)17-8-11-3-2-6-27-11/h2-7H,8-9H2,1H3,(H2,17,18,20,22).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate?
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methoxy-3-nitrobenzoate has a molecular weight of 393.38 g/mol, XLogP of 1.85, 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] 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 27213915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).