diethyl 5-amino-3-[(2,3-dimethoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate

C20H23NO8S — CID 16523383

IUPACdiethyl 5-amino-3-[(2,3-dimethoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(N)c(C(=O)OCC)c1COC(=O)c1cccc(OC)c1OC
InChIInChI=1S/C20H23NO8S/c1-5-27-19(23)14-12(16(30-17(14)21)20(24)28-6-2)10-29-18(22)11-8-7-9-13(25-3)15(11)26-4/h7-9H,5-6,10,21H2,1-4H3
InChIKeyDZSFHTBGICOQAA-UHFFFAOYSA-N
MW437.47 g/mol
LogP3.06
Rot. Bonds9

About diethyl 5-amino-3-[(2,3-dimethoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate

diethyl 5-amino-3-[(2,3-dimethoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate (PubChem CID 16523383) has the molecular formula C20H23NO8S and a molecular weight of 437.47 g/mol. Its IUPAC name is diethyl 5-amino-3-[(2,3-dimethoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-amino-3-[(2,3-dimethoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
PubChem CID16523383
Molecular FormulaC20H23NO8S
Molecular Weight437.47 g/mol
Exact Mass437.11
IUPAC Namediethyl 5-amino-3-[(2,3-dimethoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(N)c(C(=O)OCC)c1COC(=O)c1cccc(OC)c1OC
InChIInChI=1S/C20H23NO8S/c1-5-27-19(23)14-12(16(30-17(14)21)20(24)28-6-2)10-29-18(22)11-8-7-9-13(25-3)15(11)26-4/h7-9H,5-6,10,21H2,1-4H3
InChIKeyDZSFHTBGICOQAA-UHFFFAOYSA-N
XLogP3.06
TPSA123.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-amino-3-[(2,3-dimethylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7765152
diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate
CID 7514914
diethyl 5-amino-3-[(4-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7777008
diethyl 5-amino-3-[(2-ethoxypyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 16524340
diethyl 5-amino-3-[(2-chloropyridine-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7867548
[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl-[(2,3-dimethoxyphenyl)methyl]-methylazanium
CID 9169388
diethyl 5-amino-3-[(2,5-dimethylfuran-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7844415
ethyl 2-ethoxy-3-methoxybenzoate
CID 82186199
ethyl 2-amino-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 9169389
[5-amino-4-ethoxycarbonyl-2-(methylcarbamoyl)thiophen-3-yl]methyl 1H-indole-3-carboxylate
CID 8606996
diethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate
CID 59053386
diethyl 5-amino-3-(cyclopropanecarbonyloxymethyl)thiophene-2,4-dicarboxylate
CID 7863376

Frequently Asked Questions

What is the IUPAC name of diethyl 5-amino-3-[(2,3-dimethoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-amino-3-[(2,3-dimethoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate (CID 16523383) is diethyl 5-amino-3-[(2,3-dimethoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-amino-3-[(2,3-dimethoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-amino-3-[(2,3-dimethoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(N)c(C(=O)OCC)c1COC(=O)c1cccc(OC)c1OC.
What is the InChIKey of diethyl 5-amino-3-[(2,3-dimethoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate?
The InChIKey is DZSFHTBGICOQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO8S/c1-5-27-19(23)14-12(16(30-17(14)21)20(24)28-6-2)10-29-18(22)11-8-7-9-13(25-3)15(11)26-4/h7-9H,5-6,10,21H2,1-4H3.
What are the key properties of diethyl 5-amino-3-[(2,3-dimethoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate?
diethyl 5-amino-3-[(2,3-dimethoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate has a molecular weight of 437.47 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-amino-3-[(2,3-dimethoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 16523383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).