ethyl 5-ethyl-2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate

C20H20FNO5S — CID 7767187

IUPACethyl 5-ethyl-2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C20H20FNO5S/c1-3-15-11-16(20(25)26-4-2)19(28-15)22-17(23)12-27-18(24)10-7-13-5-8-14(21)9-6-13/h5-11H,3-4,12H2,1-2H3,(H,22,23)/b10-7+
InChIKeyLIOPOIFDYSIFFC-JXMROGBWSA-N
MW405.45 g/mol
LogP3.82
Rot. Bonds8

About ethyl 5-ethyl-2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate

ethyl 5-ethyl-2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate (PubChem CID 7767187) has the molecular formula C20H20FNO5S and a molecular weight of 405.45 g/mol. Its IUPAC name is ethyl 5-ethyl-2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
PubChem CID7767187
Molecular FormulaC20H20FNO5S
Molecular Weight405.45 g/mol
Exact Mass405.10
IUPAC Nameethyl 5-ethyl-2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C20H20FNO5S/c1-3-15-11-16(20(25)26-4-2)19(28-15)22-17(23)12-27-18(24)10-7-13-5-8-14(21)9-6-13/h5-11H,3-4,12H2,1-2H3,(H,22,23)/b10-7+
InChIKeyLIOPOIFDYSIFFC-JXMROGBWSA-N
XLogP3.82
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 5-ethyl-2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 24583392
ethyl 2-[[2-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 18283317
ethyl 5-ethyl-2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7852209
ethyl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7860663
ethyl 5-(dimethylcarbamoyl)-2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 5029291
ethyl 2-[[2-(2-chlorobenzoyl)oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7476981
ethyl 5-ethyl-2-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 7505156
ethyl 2-[[2-(4-aminobenzoyl)oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7781080
ethyl 2-[[2-(2,3-dimethylbenzoyl)oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7765167
[2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492892
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4884135
ethyl 5-ethyl-2-[[2-(methylamino)acetyl]amino]thiophene-3-carboxylate
CID 60648647

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate (CID 7767187) is ethyl 5-ethyl-2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of ethyl 5-ethyl-2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate?
The InChIKey is LIOPOIFDYSIFFC-JXMROGBWSA-N. The full InChI is InChI=1S/C20H20FNO5S/c1-3-15-11-16(20(25)26-4-2)19(28-15)22-17(23)12-27-18(24)10-7-13-5-8-14(21)9-6-13/h5-11H,3-4,12H2,1-2H3,(H,22,23)/b10-7+.
What are the key properties of ethyl 5-ethyl-2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate?
ethyl 5-ethyl-2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 7767187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).