ethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

C21H21NO5S2 — CID 167902497

IUPACethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)COc1ccccc1OCC
InChIInChI=1S/C21H21NO5S2/c1-3-25-15-8-5-6-9-16(15)27-12-18(23)22-20-19(21(24)26-4-2)14(13-29-20)17-10-7-11-28-17/h5-11,13H,3-4,12H2,1-2H3,(H,22,23)
InChIKeyREMPLKBCJQBPMK-UHFFFAOYSA-N
MW431.54 g/mol
LogP5.07
Rot. Bonds9

About ethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

ethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 167902497) has the molecular formula C21H21NO5S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is ethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
PubChem CID167902497
Molecular FormulaC21H21NO5S2
Molecular Weight431.54 g/mol
Exact Mass431.09
IUPAC Nameethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)COc1ccccc1OCC
InChIInChI=1S/C21H21NO5S2/c1-3-25-15-8-5-6-9-16(15)27-12-18(23)22-20-19(21(24)26-4-2)14(13-29-20)17-10-7-11-28-17/h5-11,13H,3-4,12H2,1-2H3,(H,22,23)
InChIKeyREMPLKBCJQBPMK-UHFFFAOYSA-N
XLogP5.07
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 82034031
ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 8717649
ethyl 2-[[2-(4-tert-butylbenzoyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 5032958
ethyl 4-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 895440
ethyl 4-(4-chlorophenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 987083
methyl 2-[[2-(2-prop-2-enylphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 16644359
ethyl 4-(2,4-dimethylphenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19217938
ethyl 2-[[2-[2-(thiophene-2-carbonylamino)propanoyloxy]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 55484502
[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 55470446
ethyl 2-[[2-(2-pyrimidin-5-ylacetyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 166213461
ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)acetyl]oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 4782974
ethyl 2-(1,3-thiazole-4-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 84560643

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (CID 167902497) is ethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COc1ccccc1OCC.
What is the InChIKey of ethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The InChIKey is REMPLKBCJQBPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S2/c1-3-25-15-8-5-6-9-16(15)27-12-18(23)22-20-19(21(24)26-4-2)14(13-29-20)17-10-7-11-28-17/h5-11,13H,3-4,12H2,1-2H3,(H,22,23).
What are the key properties of ethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
ethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 431.54 g/mol, XLogP of 5.07, 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-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 167902497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).