ethyl 2-[[2-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate

C22H25NO6S — CID 18283317

IUPACethyl 2-[[2-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)/C=C/c1ccccc1OCC
InChIInChI=1S/C22H25NO6S/c1-4-16-13-17(22(26)28-6-3)21(30-16)23-19(24)14-29-20(25)12-11-15-9-7-8-10-18(15)27-5-2/h7-13H,4-6,14H2,1-3H3,(H,23,24)/b12-11+
InChIKeyWCMFJMTXWJDYJY-VAWYXSNFSA-N
MW431.51 g/mol
LogP4.08
Rot. Bonds10

About ethyl 2-[[2-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate

ethyl 2-[[2-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate (PubChem CID 18283317) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is ethyl 2-[[2-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
PubChem CID18283317
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Nameethyl 2-[[2-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)/C=C/c1ccccc1OCC
InChIInChI=1S/C22H25NO6S/c1-4-16-13-17(22(26)28-6-3)21(30-16)23-19(24)14-29-20(25)12-11-15-9-7-8-10-18(15)27-5-2/h7-13H,4-6,14H2,1-3H3,(H,23,24)/b12-11+
InChIKeyWCMFJMTXWJDYJY-VAWYXSNFSA-N
XLogP4.08
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-ethyl-2-[[2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7767187
ethyl 5-ethyl-2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7852209
ethyl 2-[[2-(2-chlorobenzoyl)oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7476981
[2-(2-methylanilino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850813
ethyl 5-ethyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 7696881
methyl 2-[[2-[3-(2-ethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
CID 71953273
ethyl 5-ethyl-2-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 7505156
ethyl 2-[[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 24583392
ethyl 2-[[2-(2,3-dimethylbenzoyl)oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7765167
ethyl 5-ethyl-2-[[2-(2-formyl-4-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 8633848
[2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492892
ethyl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7860663

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate (CID 18283317) is ethyl 2-[[2-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)/C=C/c1ccccc1OCC.
What is the InChIKey of ethyl 2-[[2-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate?
The InChIKey is WCMFJMTXWJDYJY-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-4-16-13-17(22(26)28-6-3)21(30-16)23-19(24)14-29-20(25)12-11-15-9-7-8-10-18(15)27-5-2/h7-13H,4-6,14H2,1-3H3,(H,23,24)/b12-11+.
What are the key properties of ethyl 2-[[2-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate?
ethyl 2-[[2-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 18283317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).