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

C20H21NO8S — CID 2629623

IUPACdiethyl 5-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)c2ccccc2O)c(C(=O)OCC)c1C
InChIInChI=1S/C20H21NO8S/c1-4-27-19(25)15-11(3)16(20(26)28-5-2)30-17(15)21-14(23)10-29-18(24)12-8-6-7-9-13(12)22/h6-9,22H,4-5,10H2,1-3H3,(H,21,23)
InChIKeyBJZNYQNLZMVJSV-UHFFFAOYSA-N
MW435.45 g/mol
LogP2.91
Rot. Bonds8

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

diethyl 5-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 2629623) has the molecular formula C20H21NO8S and a molecular weight of 435.45 g/mol. Its IUPAC name is diethyl 5-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID2629623
Molecular FormulaC20H21NO8S
Molecular Weight435.45 g/mol
Exact Mass435.10
IUPAC Namediethyl 5-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)c2ccccc2O)c(C(=O)OCC)c1C
InChIInChI=1S/C20H21NO8S/c1-4-27-19(25)15-11(3)16(20(26)28-5-2)30-17(15)21-14(23)10-29-18(24)12-8-6-7-9-13(12)22/h6-9,22H,4-5,10H2,1-3H3,(H,21,23)
InChIKeyBJZNYQNLZMVJSV-UHFFFAOYSA-N
XLogP2.91
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867
ethyl 5-acetyl-2-[[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 2578099
ethyl 5-carbamoyl-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 2118287
diethyl 5-[[2-(4-methoxycarbonylbenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16506471
diethyl 3-methyl-5-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-2,4-dicarboxylate
CID 3984044
ethyl 5-(dimethylcarbamoyl)-2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 5027068
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
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-phenoxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 1326259
ethyl 5-ethyl-2-[[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 7840496
diethyl 3-methyl-5-[[2-(4-phenoxybutanoyloxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 5123776
diethyl 3-methyl-5-[[2-(2-propan-2-ylphenoxy)acetyl]amino]thiophene-2,4-dicarboxylate
CID 1051153

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 2629623) is diethyl 5-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)COC(=O)c2ccccc2O)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is BJZNYQNLZMVJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO8S/c1-4-27-19(25)15-11(3)16(20(26)28-5-2)30-17(15)21-14(23)10-29-18(24)12-8-6-7-9-13(12)22/h6-9,22H,4-5,10H2,1-3H3,(H,21,23).
What are the key properties of diethyl 5-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 435.45 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 2629623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).