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

C22H25NO8S — CID 41466445

IUPACdiethyl 3-methyl-5-[[2-[2-(3-methylphenoxy)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)COc2cccc(C)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C22H25NO8S/c1-5-28-21(26)18-14(4)19(22(27)29-6-2)32-20(18)23-16(24)11-31-17(25)12-30-15-9-7-8-13(3)10-15/h7-10H,5-6,11-12H2,1-4H3,(H,23,24)
InChIKeyYHABUWANPRDEIK-UHFFFAOYSA-N
MW463.51 g/mol
LogP3.28
Rot. Bonds10

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

diethyl 3-methyl-5-[[2-[2-(3-methylphenoxy)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 41466445) has the molecular formula C22H25NO8S and a molecular weight of 463.51 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[2-[2-(3-methylphenoxy)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[2-[2-(3-methylphenoxy)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID41466445
Molecular FormulaC22H25NO8S
Molecular Weight463.51 g/mol
Exact Mass463.13
IUPAC Namediethyl 3-methyl-5-[[2-[2-(3-methylphenoxy)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)COc2cccc(C)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C22H25NO8S/c1-5-28-21(26)18-14(4)19(22(27)29-6-2)32-20(18)23-16(24)11-31-17(25)12-30-15-9-7-8-13(3)10-15/h7-10H,5-6,11-12H2,1-4H3,(H,23,24)
InChIKeyYHABUWANPRDEIK-UHFFFAOYSA-N
XLogP3.28
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

diethyl 3-methyl-5-[[2-(3-methylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 1112453
ethyl 4,5-dimethyl-2-[[2-[2-(3-methylphenoxy)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 8910414
diethyl 3-methyl-5-[[2-(4-phenoxybutanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 5123776
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-phenoxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 1326259
ethyl 4,5-dimethyl-2-[[2-(2-naphthalen-2-yloxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 4242634
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867
2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 3425656
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 7818194
methyl 4,5-dimethyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2506792
diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate
CID 1050664
diethyl 5-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2629623
diethyl 5-[[2-(4-methoxycarbonylbenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16506471

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[2-[2-(3-methylphenoxy)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[[2-[2-(3-methylphenoxy)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate (CID 41466445) is diethyl 3-methyl-5-[[2-[2-(3-methylphenoxy)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[[2-[2-(3-methylphenoxy)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[2-[2-(3-methylphenoxy)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)COC(=O)COc2cccc(C)c2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[[2-[2-(3-methylphenoxy)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is YHABUWANPRDEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO8S/c1-5-28-21(26)18-14(4)19(22(27)29-6-2)32-20(18)23-16(24)11-31-17(25)12-30-15-9-7-8-13(3)10-15/h7-10H,5-6,11-12H2,1-4H3,(H,23,24).
What are the key properties of diethyl 3-methyl-5-[[2-[2-(3-methylphenoxy)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[2-[2-(3-methylphenoxy)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 463.51 g/mol, XLogP of 3.28, 10 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-[2-(3-methylphenoxy)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 41466445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).