ethyl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate

C21H23NO5S — CID 7860663

IUPACethyl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H23NO5S/c1-4-26-21(25)16-12-17(14(2)3)28-20(16)22-18(23)13-27-19(24)11-10-15-8-6-5-7-9-15/h5-12,14H,4,13H2,1-3H3,(H,22,23)/b11-10+
InChIKeyUQBNABUKYHKVLU-ZHACJKMWSA-N
MW401.48 g/mol
LogP4.24
Rot. Bonds8

About ethyl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate

ethyl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate (PubChem CID 7860663) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is ethyl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
PubChem CID7860663
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Nameethyl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H23NO5S/c1-4-26-21(25)16-12-17(14(2)3)28-20(16)22-18(23)13-27-19(24)11-10-15-8-6-5-7-9-15/h5-12,14H,4,13H2,1-3H3,(H,22,23)/b11-10+
InChIKeyUQBNABUKYHKVLU-ZHACJKMWSA-N
XLogP4.24
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 6277389
ethyl 2-(3-phenylpropanoylamino)-5-propan-2-ylthiophene-3-carboxylate
CID 24720095
ethyl 5-ethyl-2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7767187
ethyl 2-[[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7777018
ethyl 2-[[2-[2-(2-oxo-1-pyridinyl)acetyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 8986965
ethyl 5-[(1S)-1-phenylethyl]-2-[(2-phenylmethoxyacetyl)amino]thiophene-3-carboxylate
CID 92769085
ethyl 2-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 8011407
5-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-5-oxopentanoate
CID 5002103
ethyl 2-[[2-(5-formyl-2-methoxyphenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7612207
ethyl 2-[[2-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 18283317
ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 4269855
ethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 3642795

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate (CID 7860663) is ethyl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate is CCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)/C=C/c1ccccc1.
What is the InChIKey of ethyl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The InChIKey is UQBNABUKYHKVLU-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-4-26-21(25)16-12-17(14(2)3)28-20(16)22-18(23)13-27-19(24)11-10-15-8-6-5-7-9-15/h5-12,14H,4,13H2,1-3H3,(H,22,23)/b11-10+.
What are the key properties of ethyl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
ethyl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 7860663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).