diethyl 3-methyl-5-[[2-(4-phenoxybutanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate

C23H27NO8S — CID 5123776

IUPACdiethyl 3-methyl-5-[[2-(4-phenoxybutanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)CCCOc2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C23H27NO8S/c1-4-29-22(27)19-15(3)20(23(28)30-5-2)33-21(19)24-17(25)14-32-18(26)12-9-13-31-16-10-7-6-8-11-16/h6-8,10-11H,4-5,9,12-14H2,1-3H3,(H,24,25)
InChIKeyFEIUAPGQABIJHX-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.75
Rot. Bonds12

About diethyl 3-methyl-5-[[2-(4-phenoxybutanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[[2-(4-phenoxybutanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 5123776) has the molecular formula C23H27NO8S and a molecular weight of 477.54 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[2-(4-phenoxybutanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[2-(4-phenoxybutanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID5123776
Molecular FormulaC23H27NO8S
Molecular Weight477.54 g/mol
Exact Mass477.15
IUPAC Namediethyl 3-methyl-5-[[2-(4-phenoxybutanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)CCCOc2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C23H27NO8S/c1-4-29-22(27)19-15(3)20(23(28)30-5-2)33-21(19)24-17(25)14-32-18(26)12-9-13-31-16-10-7-6-8-11-16/h6-8,10-11H,4-5,9,12-14H2,1-3H3,(H,24,25)
InChIKeyFEIUAPGQABIJHX-UHFFFAOYSA-N
XLogP3.75
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate
CID 1050664
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-phenoxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 1326259
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867
2-O-cyclohexyl 4-O-ethyl 3-methyl-5-(4-phenoxybutanoylamino)thiophene-2,4-dicarboxylate
CID 28694410
diethyl 3-methyl-5-[[2-[2-(3-methylphenoxy)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate
CID 41466445
diethyl 5-[4-(4-tert-butylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2790648
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 7818194
ethyl 5-acetyl-4-methyl-2-[(2-pentanoyloxyacetyl)amino]thiophene-3-carboxylate
CID 2628944
ethyl 4-methyl-2-[(2-phenoxyacetyl)amino]-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17061992
ethyl 5-(butylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 2976622
2-O-benzyl 4-O-ethyl 5-[[2-(4-ethylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693867
2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 3425656

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[2-(4-phenoxybutanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[[2-(4-phenoxybutanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate (CID 5123776) is diethyl 3-methyl-5-[[2-(4-phenoxybutanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[[2-(4-phenoxybutanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[2-(4-phenoxybutanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)COC(=O)CCCOc2ccccc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[[2-(4-phenoxybutanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is FEIUAPGQABIJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO8S/c1-4-29-22(27)19-15(3)20(23(28)30-5-2)33-21(19)24-17(25)14-32-18(26)12-9-13-31-16-10-7-6-8-11-16/h6-8,10-11H,4-5,9,12-14H2,1-3H3,(H,24,25).
What are the key properties of diethyl 3-methyl-5-[[2-(4-phenoxybutanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[2-(4-phenoxybutanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 477.54 g/mol, XLogP of 3.75, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[[2-(4-phenoxybutanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 5123776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).