ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate

C23H22FNO3S — CID 19220566

IUPACethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C23H22FNO3S/c1-3-28-23(27)21-19(17-9-11-18(24)12-10-17)14-29-22(21)25-20(26)13-8-16-6-4-15(2)5-7-16/h4-7,9-12,14H,3,8,13H2,1-2H3,(H,25,26)
InChIKeyLWMZNCVNYVTIJR-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.61
Rot. Bonds7

About ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate

ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate (PubChem CID 19220566) has the molecular formula C23H22FNO3S and a molecular weight of 411.50 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate
PubChem CID19220566
Molecular FormulaC23H22FNO3S
Molecular Weight411.50 g/mol
Exact Mass411.13
IUPAC Nameethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C23H22FNO3S/c1-3-28-23(27)21-19(17-9-11-18(24)12-10-17)14-29-22(21)25-20(26)13-8-16-6-4-15(2)5-7-16/h4-7,9-12,14H,3,8,13H2,1-2H3,(H,25,26)
InChIKeyLWMZNCVNYVTIJR-UHFFFAOYSA-N
XLogP5.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-fluorophenyl)-2-[3-(4-methoxyphenyl)propanoylamino]thiophene-3-carboxylate
CID 3544782
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
[4-(4-bromophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carbonyl] 4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 91085298
ethyl 4-(4-fluorophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1189205
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 1039869
4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
CID 25227060
ethyl 2-acetamido-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 735051
ethyl 2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 42415918
methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 5076598
ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 2305901
ethyl 4-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19221565
ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2383903

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate (CID 19220566) is ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CCc1ccc(C)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate?
The InChIKey is LWMZNCVNYVTIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO3S/c1-3-28-23(27)21-19(17-9-11-18(24)12-10-17)14-29-22(21)25-20(26)13-8-16-6-4-15(2)5-7-16/h4-7,9-12,14H,3,8,13H2,1-2H3,(H,25,26).
What are the key properties of ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate?
ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19220566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).