ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)acetyl]oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

C23H23NO7S2 — CID 4782974

IUPACethyl 2-[[2-[2-(3,4-dimethoxyphenyl)acetyl]oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H23NO7S2/c1-4-30-23(27)21-15(18-6-5-9-32-18)13-33-22(21)24-19(25)12-31-20(26)11-14-7-8-16(28-2)17(10-14)29-3/h5-10,13H,4,11-12H2,1-3H3,(H,24,25)
InChIKeyQZFZHLLUCJEMKD-UHFFFAOYSA-N
MW489.57 g/mol
LogP4.39
Rot. Bonds10

About ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)acetyl]oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)acetyl]oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 4782974) has the molecular formula C23H23NO7S2 and a molecular weight of 489.57 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)acetyl]oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(3,4-dimethoxyphenyl)acetyl]oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
PubChem CID4782974
Molecular FormulaC23H23NO7S2
Molecular Weight489.57 g/mol
Exact Mass489.09
IUPAC Nameethyl 2-[[2-[2-(3,4-dimethoxyphenyl)acetyl]oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H23NO7S2/c1-4-30-23(27)21-15(18-6-5-9-32-18)13-33-22(21)24-19(25)12-31-20(26)11-14-7-8-16(28-2)17(10-14)29-3/h5-10,13H,4,11-12H2,1-3H3,(H,24,25)
InChIKeyQZFZHLLUCJEMKD-UHFFFAOYSA-N
XLogP4.39
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-(2-pyrimidin-5-ylacetyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 166213461
ethyl 4-(4-bromophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-3-carboxylate
CID 4095038
ethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 167902497
ethyl 4-phenyl-2-[[2-[2-(4-phenylphenyl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 23848884
ethyl 2-[[2-(4-tert-butylbenzoyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 5032958
ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 82034031
[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-(thiophene-2-carbonylamino)propanoyloxy]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 55484502
ethyl 4-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 895440
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968819
ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 8717649
ethyl 2-[[2-[(3-carbamoylphenyl)methyl-methylamino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 55922308

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)acetyl]oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)acetyl]oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (CID 4782974) is ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)acetyl]oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)acetyl]oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)acetyl]oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)acetyl]oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The InChIKey is QZFZHLLUCJEMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO7S2/c1-4-30-23(27)21-15(18-6-5-9-32-18)13-33-22(21)24-19(25)12-31-20(26)11-14-7-8-16(28-2)17(10-14)29-3/h5-10,13H,4,11-12H2,1-3H3,(H,24,25).
What are the key properties of ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)acetyl]oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?
ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)acetyl]oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 489.57 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(3,4-dimethoxyphenyl)acetyl]oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 4782974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).