[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylthiophene-2-carboxylate

C15H12F3NO3S — CID 7837917

IUPAC[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)s1
InChIInChI=1S/C15H12F3NO3S/c1-7-3-6-11(23-7)15(21)22-8(2)14(20)19-10-5-4-9(16)12(17)13(10)18/h3-6,8H,1-2H3,(H,19,20)/t8-/m0/s1
InChIKeyKEKAFPQSTBJQLV-QMMMGPOBSA-N
MW343.33 g/mol
LogP3.66
Rot. Bonds4

About [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylthiophene-2-carboxylate

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylthiophene-2-carboxylate (PubChem CID 7837917) has the molecular formula C15H12F3NO3S and a molecular weight of 343.33 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylthiophene-2-carboxylate
PubChem CID7837917
Molecular FormulaC15H12F3NO3S
Molecular Weight343.33 g/mol
Exact Mass343.05
IUPAC Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)s1
InChIInChI=1S/C15H12F3NO3S/c1-7-3-6-11(23-7)15(21)22-8(2)14(20)19-10-5-4-9(16)12(17)13(10)18/h3-6,8H,1-2H3,(H,19,20)/t8-/m0/s1
InChIKeyKEKAFPQSTBJQLV-QMMMGPOBSA-N
XLogP3.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801075
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2502856
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 55315455
1-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate
CID 7296578
2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 5-methylthiophene-2-carboxylate
CID 7859553
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7649981
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949869
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxybenzoate
CID 7484915
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 7837925
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833989
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2548709

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylthiophene-2-carboxylate (CID 7837917) is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)s1.
What is the InChIKey of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylthiophene-2-carboxylate?
The InChIKey is KEKAFPQSTBJQLV-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H12F3NO3S/c1-7-3-6-11(23-7)15(21)22-8(2)14(20)19-10-5-4-9(16)12(17)13(10)18/h3-6,8H,1-2H3,(H,19,20)/t8-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylthiophene-2-carboxylate?
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylthiophene-2-carboxylate has a molecular weight of 343.33 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 7837917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).