[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate

C13H8ClFN2O5S — CID 7146952

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)s1)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H8ClFN2O5S/c14-11-4-3-10(23-11)13(19)22-6-12(18)16-9-5-7(17(20)21)1-2-8(9)15/h1-5H,6H2,(H,16,18)
InChIKeyAUKQECVIYYAEND-UHFFFAOYSA-N
MW358.73 g/mol
LogP3.24
Rot. Bonds5

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate (PubChem CID 7146952) has the molecular formula C13H8ClFN2O5S and a molecular weight of 358.73 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
PubChem CID7146952
Molecular FormulaC13H8ClFN2O5S
Molecular Weight358.73 g/mol
Exact Mass357.98
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)s1)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H8ClFN2O5S/c14-11-4-3-10(23-11)13(19)22-6-12(18)16-9-5-7(17(20)21)1-2-8(9)15/h1-5H,6H2,(H,16,18)
InChIKeyAUKQECVIYYAEND-UHFFFAOYSA-N
XLogP3.24
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.73
LogP ≤ 53.24
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] thiophene-2-carboxylate
CID 2497620
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505089
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651396
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2630963
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615056
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616418
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518378
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633503
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7466226
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499754
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2508455

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate (CID 7146952) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate is O=C(COC(=O)c1ccc(Cl)s1)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The InChIKey is AUKQECVIYYAEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2O5S/c14-11-4-3-10(23-11)13(19)22-6-12(18)16-9-5-7(17(20)21)1-2-8(9)15/h1-5H,6H2,(H,16,18).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate has a molecular weight of 358.73 g/mol, XLogP of 3.24, 5 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] 5-chlorothiophene-2-carboxylate is sourced from PubChem (CID 7146952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).