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

C17H16F3NO3S — CID 7801075

IUPAC[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
SMILESCCc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)sc1C
InChIInChI=1S/C17H16F3NO3S/c1-4-10-7-13(25-9(10)3)17(23)24-8(2)16(22)21-12-6-5-11(18)14(19)15(12)20/h5-8H,4H2,1-3H3,(H,21,22)/t8-/m0/s1
InChIKeyCOSJUDVRDMMWJL-QMMMGPOBSA-N
MW371.38 g/mol
LogP4.22
Rot. Bonds5

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

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate (PubChem CID 7801075) has the molecular formula C17H16F3NO3S and a molecular weight of 371.38 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
PubChem CID7801075
Molecular FormulaC17H16F3NO3S
Molecular Weight371.38 g/mol
Exact Mass371.08
IUPAC Name[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
SMILESCCc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)sc1C
InChIInChI=1S/C17H16F3NO3S/c1-4-10-7-13(25-9(10)3)17(23)24-8(2)16(22)21-12-6-5-11(18)14(19)15(12)20/h5-8H,4H2,1-3H3,(H,21,22)/t8-/m0/s1
InChIKeyCOSJUDVRDMMWJL-QMMMGPOBSA-N
XLogP4.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801048
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-methylthiophene-2-carboxylate
CID 7837917
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801013
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801059
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7649981
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 8935217
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 42982323
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 5-methyl-4-propylthiophene-2-carboxylate
CID 8576157
[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 5-methyl-4-propylthiophene-2-carboxylate
CID 8576163
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
(1-anilino-1-oxopropan-2-yl) 5-methyl-4-propylthiophene-2-carboxylate
CID 16516818

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate (CID 7801075) is [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate is CCc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)sc1C.
What is the InChIKey of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate?
The InChIKey is COSJUDVRDMMWJL-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H16F3NO3S/c1-4-10-7-13(25-9(10)3)17(23)24-8(2)16(22)21-12-6-5-11(18)14(19)15(12)20/h5-8H,4H2,1-3H3,(H,21,22)/t8-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate?
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate has a molecular weight of 371.38 g/mol, XLogP of 4.22, 5 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] 4-ethyl-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 7801075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).