[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate

C15H13FN2O5S — CID 8611161

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate
SMILESO=C(COC(=O)CCc1ccsc1)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C15H13FN2O5S/c16-12-3-2-11(18(21)22)7-13(12)17-14(19)8-23-15(20)4-1-10-5-6-24-9-10/h2-3,5-7,9H,1,4,8H2,(H,17,19)
InChIKeyRPUHWCUBMWFCLH-UHFFFAOYSA-N
MW352.34 g/mol
LogP2.91
Rot. Bonds7

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate (PubChem CID 8611161) has the molecular formula C15H13FN2O5S and a molecular weight of 352.34 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate
PubChem CID8611161
Molecular FormulaC15H13FN2O5S
Molecular Weight352.34 g/mol
Exact Mass352.05
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate
SMILESO=C(COC(=O)CCc1ccsc1)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C15H13FN2O5S/c16-12-3-2-11(18(21)22)7-13(12)17-14(19)8-23-15(20)4-1-10-5-6-24-9-10/h2-3,5-7,9H,1,4,8H2,(H,17,19)
InChIKeyRPUHWCUBMWFCLH-UHFFFAOYSA-N
XLogP2.91
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 52.91
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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Related Compounds

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2355473
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8610869
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7878304
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842444
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2497620
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9270616
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8610928
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633503
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 2601605
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8631052
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methylpentanoate
CID 5236524
N,N'-bis(2-fluoro-5-nitrophenyl)pentanediamide
CID 3363812

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate (CID 8611161) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate is O=C(COC(=O)CCc1ccsc1)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate?
The InChIKey is RPUHWCUBMWFCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O5S/c16-12-3-2-11(18(21)22)7-13(12)17-14(19)8-23-15(20)4-1-10-5-6-24-9-10/h2-3,5-7,9H,1,4,8H2,(H,17,19).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate has a molecular weight of 352.34 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate is sourced from PubChem (CID 8611161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).