4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-fluoroanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C20H21FN2O5S — CID 9098956

IUPAC4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-fluoroanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)CNc2cccc(F)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H21FN2O5S/c1-4-9-28-20(26)17-12(3)16(19(25)27-5-2)18(29-17)23-15(24)11-22-14-8-6-7-13(21)10-14/h4,6-8,10,22H,1,5,9,11H2,2-3H3,(H,23,24)
InChIKeyQMRCWLHLESQHLC-UHFFFAOYSA-N
MW420.46 g/mol
LogP3.77
Rot. Bonds9

About 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-fluoroanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-fluoroanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 9098956) has the molecular formula C20H21FN2O5S and a molecular weight of 420.46 g/mol. Its IUPAC name is 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-fluoroanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-fluoroanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID9098956
Molecular FormulaC20H21FN2O5S
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Name4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-fluoroanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)CNc2cccc(F)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H21FN2O5S/c1-4-9-28-20(26)17-12(3)16(19(25)27-5-2)18(29-17)23-15(24)11-22-14-8-6-7-13(21)10-14/h4,6-8,10,22H,1,5,9,11H2,2-3H3,(H,23,24)
InChIKeyQMRCWLHLESQHLC-UHFFFAOYSA-N
XLogP3.77
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-fluoroanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate 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

4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-methoxyanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 18281319
4-O-ethyl 2-O-prop-2-enyl 5-(4-chlorobutanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 4849876
ethyl 2-[[2-(3-fluorophenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 18102569
4-O-ethyl 2-O-prop-2-enyl 5-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4830803
4-O-ethyl 2-O-prop-2-enyl 5-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 84563516
ethyl 2-[[2-[3-(2,2-dimethylpropanoylamino)anilino]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 31763392
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(3-nitroanilino)acetyl]amino]thiophene-3-carboxylate
CID 26506129
ethyl 5-acetyl-2-[[2-(4-fluoro-2-methylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17423456
ethyl 2-[[2-(3-acetylanilino)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 9099450
ethyl 2-[[2-(4-chloro-3-fluoroanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 55896865
4-O-ethyl 2-O-prop-2-enyl 5-[[2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3621563
4-O-ethyl 2-O-(2-methylpropyl) 5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 84563975

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-fluoroanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-fluoroanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 9098956) is 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-fluoroanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-fluoroanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-fluoroanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is C=CCOC(=O)c1sc(NC(=O)CNc2cccc(F)c2)c(C(=O)OCC)c1C.
What is the InChIKey of 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-fluoroanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is QMRCWLHLESQHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5S/c1-4-9-28-20(26)17-12(3)16(19(25)27-5-2)18(29-17)23-15(24)11-22-14-8-6-7-13(21)10-14/h4,6-8,10,22H,1,5,9,11H2,2-3H3,(H,23,24).
What are the key properties of 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-fluoroanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-fluoroanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 420.46 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-prop-2-enyl 5-[[2-(3-fluoroanilino)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 9098956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).