diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate

C20H21NO7S — CID 2516867

IUPACdiethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)c2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H21NO7S/c1-4-26-19(24)15-12(3)16(20(25)27-5-2)29-17(15)21-14(22)11-28-18(23)13-9-7-6-8-10-13/h6-10H,4-5,11H2,1-3H3,(H,21,22)
InChIKeyYVSYGHNMCYSFRH-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.21
Rot. Bonds8

About diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 2516867) has the molecular formula C20H21NO7S and a molecular weight of 419.46 g/mol. Its IUPAC name is diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID2516867
Molecular FormulaC20H21NO7S
Molecular Weight419.46 g/mol
Exact Mass419.10
IUPAC Namediethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)c2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H21NO7S/c1-4-26-19(24)15-12(3)16(20(25)27-5-2)29-17(15)21-14(22)11-28-18(23)13-9-7-6-8-10-13/h6-10H,4-5,11H2,1-3H3,(H,21,22)
InChIKeyYVSYGHNMCYSFRH-UHFFFAOYSA-N
XLogP3.21
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-[[2-(4-methoxycarbonylbenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16506471
diethyl 5-[[2-(4-acetamidobenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16520809
diethyl 3-methyl-5-[[2-(4-methylsulfonylbenzoyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate
CID 16514591
diethyl 5-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2629623
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 5-acetyl-4-methyl-2-[[2-(4-methylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2506323
diethyl 3-methyl-5-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate
CID 3984044
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-phenoxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 1326259
diethyl 5-[[2-(5-bromopyridine-3-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2680713
ethyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 2558628
diethyl 3-methyl-5-[[2-(4-phenoxybutanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 5123776
ethyl 5-(dimethylcarbamoyl)-2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 2429200

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate (CID 2516867) is diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)COC(=O)c2ccccc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is YVSYGHNMCYSFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7S/c1-4-26-19(24)15-12(3)16(20(25)27-5-2)29-17(15)21-14(22)11-28-18(23)13-9-7-6-8-10-13/h6-10H,4-5,11H2,1-3H3,(H,21,22).
What are the key properties of diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 419.46 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 2516867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).