[2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate

C15H14N2O5S — CID 7459101

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)NCCc1ccccc1
InChIInChI=1S/C15H14N2O5S/c18-13(16-9-8-11-4-2-1-3-5-11)10-22-15(19)12-6-7-14(23-12)17(20)21/h1-7H,8-10H2,(H,16,18)
InChIKeyCDIZCPPXVIAKBJ-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.17
Rot. Bonds7

About [2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate

[2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 7459101) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate
PubChem CID7459101
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)NCCc1ccccc1
InChIInChI=1S/C15H14N2O5S/c18-13(16-9-8-11-4-2-1-3-5-11)10-22-15(19)12-6-7-14(23-12)17(20)21/h1-7H,8-10H2,(H,16,18)
InChIKeyCDIZCPPXVIAKBJ-UHFFFAOYSA-N
XLogP2.17
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate (CID 7459101) is [2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is CDIZCPPXVIAKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5S/c18-13(16-9-8-11-4-2-1-3-5-11)10-22-15(19)12-6-7-14(23-12)17(20)21/h1-7H,8-10H2,(H,16,18).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate?
[2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 334.35 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 7459101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).