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

C14H11FN2O5S — CID 2355473

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESO=C(COC(=O)Cc1ccsc1)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C14H11FN2O5S/c15-11-2-1-10(17(20)21)6-12(11)16-13(18)7-22-14(19)5-9-3-4-23-8-9/h1-4,6,8H,5,7H2,(H,16,18)
InChIKeyWVJJGWYPGIVCJF-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.52
Rot. Bonds6

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

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate (PubChem CID 2355473) has the molecular formula C14H11FN2O5S and a molecular weight of 338.32 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
PubChem CID2355473
Molecular FormulaC14H11FN2O5S
Molecular Weight338.32 g/mol
Exact Mass338.04
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESO=C(COC(=O)Cc1ccsc1)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C14H11FN2O5S/c15-11-2-1-10(17(20)21)6-12(11)16-13(18)7-22-14(19)5-9-3-4-23-8-9/h1-4,6,8H,5,7H2,(H,16,18)
InChIKeyWVJJGWYPGIVCJF-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
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] 3-thiophen-3-ylpropanoate
CID 8611161
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 4551993
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7840305
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633503
[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
4-nitro-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid
CID 63110714
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9270616
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 2601605
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methylpentanoate
CID 5236524
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528096

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate (CID 2355473) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate is O=C(COC(=O)Cc1ccsc1)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The InChIKey is WVJJGWYPGIVCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O5S/c15-11-2-1-10(17(20)21)6-12(11)16-13(18)7-22-14(19)5-9-3-4-23-8-9/h1-4,6,8H,5,7H2,(H,16,18).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate has a molecular weight of 338.32 g/mol, XLogP of 2.52, 6 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] 2-thiophen-3-ylacetate is sourced from PubChem (CID 2355473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).