2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate

C20H22N2O8S — CID 3425656

IUPAC2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
SMILESCOCCOC(=O)c1c(NC(=O)COC(=O)COc2ccccc2)sc(C(N)=O)c1C
InChIInChI=1S/C20H22N2O8S/c1-12-16(20(26)28-9-8-27-2)19(31-17(12)18(21)25)22-14(23)10-30-15(24)11-29-13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3,(H2,21,25)(H,22,23)
InChIKeyLHEJHLPHQCSBDA-UHFFFAOYSA-N
MW450.47 g/mol
LogP1.52
Rot. Bonds11

About 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate

2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate (PubChem CID 3425656) has the molecular formula C20H22N2O8S and a molecular weight of 450.47 g/mol. Its IUPAC name is 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
PubChem CID3425656
Molecular FormulaC20H22N2O8S
Molecular Weight450.47 g/mol
Exact Mass450.11
IUPAC Name2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
SMILESCOCCOC(=O)c1c(NC(=O)COC(=O)COc2ccccc2)sc(C(N)=O)c1C
InChIInChI=1S/C20H22N2O8S/c1-12-16(20(26)28-9-8-27-2)19(31-17(12)18(21)25)22-14(23)10-30-15(24)11-29-13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3,(H2,21,25)(H,22,23)
InChIKeyLHEJHLPHQCSBDA-UHFFFAOYSA-N
XLogP1.52
TPSA143.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 4,5-dimethyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2506792
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-phenoxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 1326259
2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 16519933
diethyl 3-methyl-5-[[2-(4-phenoxybutanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 5123776
methyl 5-carbamoyl-4-methyl-2-[[2-(4-methylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 4279333
[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 2,4,5-trimethylfuran-3-carboxylate
CID 24524160
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 7818194
2-methoxyethyl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2393517
[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4519897
diethyl 3-methyl-5-[[2-[2-(3-methylphenoxy)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate
CID 41466445
4-O-ethyl 2-O-(2-methoxyethyl) 5-[[2-(2-methoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 26218292
ethyl 5-carbamoyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1000827

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate (CID 3425656) is 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate is COCCOC(=O)c1c(NC(=O)COC(=O)COc2ccccc2)sc(C(N)=O)c1C.
What is the InChIKey of 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate?
The InChIKey is LHEJHLPHQCSBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O8S/c1-12-16(20(26)28-9-8-27-2)19(31-17(12)18(21)25)22-14(23)10-30-15(24)11-29-13-6-4-3-5-7-13/h3-7H,8-11H2,1-2H3,(H2,21,25)(H,22,23).
What are the key properties of 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate?
2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate has a molecular weight of 450.47 g/mol, XLogP of 1.52, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 3425656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).