[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(thiophene-2-carbonylamino)acetate

C16H13F3N2O4S — CID 7808033

IUPAC[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(thiophene-2-carbonylamino)acetate
SMILESC[C@H](OC(=O)CNC(=O)c1cccs1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C16H13F3N2O4S/c1-8(15(23)21-10-5-4-9(17)13(18)14(10)19)25-12(22)7-20-16(24)11-3-2-6-26-11/h2-6,8H,7H2,1H3,(H,20,24)(H,21,23)/t8-/m0/s1
InChIKeyWXNZUXLUUMESJU-QMMMGPOBSA-N
MW386.35 g/mol
LogP2.47
Rot. Bonds6

About [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(thiophene-2-carbonylamino)acetate

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(thiophene-2-carbonylamino)acetate (PubChem CID 7808033) has the molecular formula C16H13F3N2O4S and a molecular weight of 386.35 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(thiophene-2-carbonylamino)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(thiophene-2-carbonylamino)acetate
PubChem CID7808033
Molecular FormulaC16H13F3N2O4S
Molecular Weight386.35 g/mol
Exact Mass386.05
IUPAC Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(thiophene-2-carbonylamino)acetate
SMILESC[C@H](OC(=O)CNC(=O)c1cccs1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C16H13F3N2O4S/c1-8(15(23)21-10-5-4-9(17)13(18)14(10)19)25-12(22)7-20-16(24)11-3-2-6-26-11/h2-6,8H,7H2,1H3,(H,20,24)(H,21,23)/t8-/m0/s1
InChIKeyWXNZUXLUUMESJU-QMMMGPOBSA-N
XLogP2.47
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)acetate
CID 8662339
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 55315455
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)acetate
CID 8662203
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(thiophene-2-carbonylamino)acetate
CID 7808059
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(thiophene-2-carbonylamino)acetate
CID 7808058
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)acetate
CID 8662361
N-[3-methyl-1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]butan-2-yl]thiophene-2-carboxamide
CID 46563615
2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 42979813
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenylpropanoate
CID 7654630
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-phenylbutanoate
CID 7266001
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)propanoate
CID 55484876

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(thiophene-2-carbonylamino)acetate?
The IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(thiophene-2-carbonylamino)acetate (CID 7808033) is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(thiophene-2-carbonylamino)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(thiophene-2-carbonylamino)acetate?
The canonical SMILES for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(thiophene-2-carbonylamino)acetate is C[C@H](OC(=O)CNC(=O)c1cccs1)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(thiophene-2-carbonylamino)acetate?
The InChIKey is WXNZUXLUUMESJU-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H13F3N2O4S/c1-8(15(23)21-10-5-4-9(17)13(18)14(10)19)25-12(22)7-20-16(24)11-3-2-6-26-11/h2-6,8H,7H2,1H3,(H,20,24)(H,21,23)/t8-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(thiophene-2-carbonylamino)acetate?
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(thiophene-2-carbonylamino)acetate has a molecular weight of 386.35 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(thiophene-2-carbonylamino)acetate is sourced from PubChem (CID 7808033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).