[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate

C14H11FN2O5S — CID 4551993

IUPAC[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESO=C(COC(=O)Cc1ccsc1)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11FN2O5S/c15-10-1-2-11(12(6-10)17(20)21)16-13(18)7-22-14(19)5-9-3-4-23-8-9/h1-4,6,8H,5,7H2,(H,16,18)
InChIKeyPPQWIQHWAUDGQG-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.52
Rot. Bonds6

About [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate

[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate (PubChem CID 4551993) has the molecular formula C14H11FN2O5S and a molecular weight of 338.32 g/mol. Its IUPAC name is [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
PubChem CID4551993
Molecular FormulaC14H11FN2O5S
Molecular Weight338.32 g/mol
Exact Mass338.04
IUPAC Name[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESO=C(COC(=O)Cc1ccsc1)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11FN2O5S/c15-10-1-2-11(12(6-10)17(20)21)16-13(18)7-22-14(19)5-9-3-4-23-8-9/h1-4,6,8H,5,7H2,(H,16,18)
InChIKeyPPQWIQHWAUDGQG-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] 2-thiophen-3-ylacetate
CID 2355473
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 4024306
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759377
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-cyclohexylacetate
CID 4239986
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7483993
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 23824251
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
CID 8671882
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 8611161
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4026704
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791752
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011903
(4-fluoro-2-nitrophenyl)urea
CID 69476086

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The IUPAC name of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate (CID 4551993) is [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate.
What is the SMILES notation for [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The canonical SMILES for [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate is O=C(COC(=O)Cc1ccsc1)Nc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The InChIKey is PPQWIQHWAUDGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O5S/c15-10-1-2-11(12(6-10)17(20)21)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-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
[2-(4-fluoro-2-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-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate is sourced from PubChem (CID 4551993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).