[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate

C14H11FN2O5S — CID 2401181

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)NCc1ccc(F)cc1
InChIInChI=1S/C14H11FN2O5S/c15-10-3-1-9(2-4-10)7-16-12(18)8-22-14(19)11-5-6-13(23-11)17(20)21/h1-6H,7-8H2,(H,16,18)
InChIKeyVPOJISYAKDCGDO-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.27
Rot. Bonds6

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 2401181) has the molecular formula C14H11FN2O5S and a molecular weight of 338.32 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
PubChem CID2401181
Molecular FormulaC14H11FN2O5S
Molecular Weight338.32 g/mol
Exact Mass338.04
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)NCc1ccc(F)cc1
InChIInChI=1S/C14H11FN2O5S/c15-10-3-1-9(2-4-10)7-16-12(18)8-22-14(19)11-5-6-13(23-11)17(20)21/h1-6H,7-8H2,(H,16,18)
InChIKeyVPOJISYAKDCGDO-UHFFFAOYSA-N
XLogP2.27
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.27
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-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 2401181) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is VPOJISYAKDCGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O5S/c15-10-3-1-9(2-4-10)7-16-12(18)8-22-14(19)11-5-6-13(23-11)17(20)21/h1-6H,7-8H2,(H,16,18).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 338.32 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 2401181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).