ethyl 2-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate

C21H25NO6S — CID 8011407

IUPACethyl 2-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C21H25NO6S/c1-5-27-21(25)16-11-17(13(2)3)29-20(16)22-18(23)12-28-19(24)10-14-6-8-15(26-4)9-7-14/h6-9,11,13H,5,10,12H2,1-4H3,(H,22,23)
InChIKeyIHHMUQBIZLBIQR-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.78
Rot. Bonds9

About ethyl 2-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate

ethyl 2-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate (PubChem CID 8011407) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
PubChem CID8011407
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Nameethyl 2-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C21H25NO6S/c1-5-27-21(25)16-11-17(13(2)3)29-20(16)22-18(23)12-28-19(24)10-14-6-8-15(26-4)9-7-14/h6-9,11,13H,5,10,12H2,1-4H3,(H,22,23)
InChIKeyIHHMUQBIZLBIQR-UHFFFAOYSA-N
XLogP3.78
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[2-(4-carbamoylphenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7893415
ethyl 2-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]benzoate
CID 2556380
ethyl 2-[[2-[2-(2-oxo-1-pyridinyl)acetyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 8986965
ethyl 2-[[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7777018
ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7932221
[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2645491
ethyl 2-[[2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7860663
ethyl 2-[[2-(5-formyl-2-methoxyphenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7612207
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
ethyl 2-(3-phenylpropanoylamino)-5-propan-2-ylthiophene-3-carboxylate
CID 24720095
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705633

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate (CID 8011407) is ethyl 2-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate is CCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The InChIKey is IHHMUQBIZLBIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-5-27-21(25)16-11-17(13(2)3)29-20(16)22-18(23)12-28-19(24)10-14-6-8-15(26-4)9-7-14/h6-9,11,13H,5,10,12H2,1-4H3,(H,22,23).
What are the key properties of ethyl 2-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
ethyl 2-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 8011407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).