ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate

C16H14F3NO3S — CID 2305901

IUPACethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(F)(F)F
InChIInChI=1S/C16H14F3NO3S/c1-3-23-14(21)12-11(10-6-4-9(2)5-7-10)8-24-13(12)20-15(22)16(17,18)19/h4-8H,3H2,1-2H3,(H,20,22)
InChIKeyAFELLLCMZVTHFJ-UHFFFAOYSA-N
MW357.35 g/mol
LogP4.40
Rot. Bonds4

About ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate

ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate (PubChem CID 2305901) has the molecular formula C16H14F3NO3S and a molecular weight of 357.35 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
PubChem CID2305901
Molecular FormulaC16H14F3NO3S
Molecular Weight357.35 g/mol
Exact Mass357.06
IUPAC Nameethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(F)(F)F
InChIInChI=1S/C16H14F3NO3S/c1-3-23-14(21)12-11(10-6-4-9(2)5-7-10)8-24-13(12)20-15(22)16(17,18)19/h4-8H,3H2,1-2H3,(H,20,22)
InChIKeyAFELLLCMZVTHFJ-UHFFFAOYSA-N
XLogP4.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-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

ethyl 4-(4-bromophenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 4180955
ethyl 4-(furan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 5150893
ethyl 4-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 895440
ethyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate
CID 4549710
ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2383903
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
ethyl 2-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 8547831
ethyl 2-acetamido-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 735051
ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19220566
ethyl 4-(4-chlorophenyl)-2-(ethoxycarbonylamino)thiophene-3-carboxylate
CID 1291533
ethyl 2-[(2-methylfuran-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4172263
ethyl 2-(adamantane-1-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4564812

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate (CID 2305901) is ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(F)(F)F.
What is the InChIKey of ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate?
The InChIKey is AFELLLCMZVTHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3S/c1-3-23-14(21)12-11(10-6-4-9(2)5-7-10)8-24-13(12)20-15(22)16(17,18)19/h4-8H,3H2,1-2H3,(H,20,22).
What are the key properties of ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate?
ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate has a molecular weight of 357.35 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2305901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).