ethyl 2-[[2-(5-formyl-2-methoxyphenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate

C20H23NO6S — CID 7612207

IUPACethyl 2-[[2-(5-formyl-2-methoxyphenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)COc1cc(C=O)ccc1OC
InChIInChI=1S/C20H23NO6S/c1-5-26-20(24)14-9-17(12(2)3)28-19(14)21-18(23)11-27-16-8-13(10-22)6-7-15(16)25-4/h6-10,12H,5,11H2,1-4H3,(H,21,23)
InChIKeyMYJASAKFCFAJMG-UHFFFAOYSA-N
MW405.47 g/mol
LogP3.89
Rot. Bonds9

About ethyl 2-[[2-(5-formyl-2-methoxyphenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate

ethyl 2-[[2-(5-formyl-2-methoxyphenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate (PubChem CID 7612207) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is ethyl 2-[[2-(5-formyl-2-methoxyphenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(5-formyl-2-methoxyphenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
PubChem CID7612207
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Nameethyl 2-[[2-(5-formyl-2-methoxyphenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)COc1cc(C=O)ccc1OC
InChIInChI=1S/C20H23NO6S/c1-5-26-20(24)14-9-17(12(2)3)28-19(14)21-18(23)11-27-16-8-13(10-22)6-7-15(16)25-4/h6-10,12H,5,11H2,1-4H3,(H,21,23)
InChIKeyMYJASAKFCFAJMG-UHFFFAOYSA-N
XLogP3.89
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 4269855
ethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7916277
ethyl 2-[[2-(4-carbamoylphenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7893415
ethyl 2-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 8011407
ethyl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7860663
ethyl 5-ethyl-2-[[2-(2-formyl-4-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 8633848
5-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-5-oxopentanoate
CID 5002103
ethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 3642795
ethyl 2-[[2-[2-(4-formyl-2-methoxyphenoxy)acetyl]oxyacetyl]amino]benzoate
CID 7753578
2-(5-formyl-2-methoxyphenoxy)-N-phenylacetamide
CID 7611771
ethyl 2-(3-phenylpropanoylamino)-5-propan-2-ylthiophene-3-carboxylate
CID 24720095
ethyl 2-[[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7777018

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(5-formyl-2-methoxyphenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(5-formyl-2-methoxyphenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate (CID 7612207) is ethyl 2-[[2-(5-formyl-2-methoxyphenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(5-formyl-2-methoxyphenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(5-formyl-2-methoxyphenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate is CCOC(=O)c1cc(C(C)C)sc1NC(=O)COc1cc(C=O)ccc1OC.
What is the InChIKey of ethyl 2-[[2-(5-formyl-2-methoxyphenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The InChIKey is MYJASAKFCFAJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-5-26-20(24)14-9-17(12(2)3)28-19(14)21-18(23)11-27-16-8-13(10-22)6-7-15(16)25-4/h6-10,12H,5,11H2,1-4H3,(H,21,23).
What are the key properties of ethyl 2-[[2-(5-formyl-2-methoxyphenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
ethyl 2-[[2-(5-formyl-2-methoxyphenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate has a molecular weight of 405.47 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(5-formyl-2-methoxyphenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 7612207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).