[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate

C20H14F3N3O6S — CID 46806765

IUPAC[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESCC(OC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H14F3N3O6S/c1-9(19(28)24-8-16(27)25-13-4-3-12(21)17(22)18(13)23)32-20(29)15-7-10-6-11(26(30)31)2-5-14(10)33-15/h2-7,9H,8H2,1H3,(H,24,28)(H,25,27)
InChIKeyFHGIHRPZMHLRME-UHFFFAOYSA-N
MW481.41 g/mol
LogP3.53
Rot. Bonds7

About [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate

[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate (PubChem CID 46806765) has the molecular formula C20H14F3N3O6S and a molecular weight of 481.41 g/mol. Its IUPAC name is [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
PubChem CID46806765
Molecular FormulaC20H14F3N3O6S
Molecular Weight481.41 g/mol
Exact Mass481.06
IUPAC Name[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
SMILESCC(OC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C20H14F3N3O6S/c1-9(19(28)24-8-16(27)25-13-4-3-12(21)17(22)18(13)23)32-20(29)15-7-10-6-11(26(30)31)2-5-14(10)33-15/h2-7,9H,8H2,1H3,(H,24,28)(H,25,27)
InChIKeyFHGIHRPZMHLRME-UHFFFAOYSA-N
XLogP3.53
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732071
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806818
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732015
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732145
[1-(4-acetylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 43024370
[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46621344
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806815
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-nitrobenzoate
CID 7504406
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2,4-dimethylbenzoate
CID 6915116
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8732127
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-4-nitrobenzoate
CID 18100383
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-4-nitrobenzoate
CID 7148999

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
The IUPAC name of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate (CID 46806765) is [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate is CC(OC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
The InChIKey is FHGIHRPZMHLRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O6S/c1-9(19(28)24-8-16(27)25-13-4-3-12(21)17(22)18(13)23)32-20(29)15-7-10-6-11(26(30)31)2-5-14(10)33-15/h2-7,9H,8H2,1H3,(H,24,28)(H,25,27).
What are the key properties of [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate?
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate has a molecular weight of 481.41 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46806765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).