diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate

C18H19NO6S — CID 7514914

IUPACdiethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(N)c(C(=O)OCC)c1COC(=O)c1ccccc1
InChIInChI=1S/C18H19NO6S/c1-3-23-17(21)13-12(14(26-15(13)19)18(22)24-4-2)10-25-16(20)11-8-6-5-7-9-11/h5-9H,3-4,10,19H2,1-2H3
InChIKeyJNVGJTUUTZZWJQ-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.04
Rot. Bonds7

About diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate

diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate (PubChem CID 7514914) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate
PubChem CID7514914
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Namediethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(N)c(C(=O)OCC)c1COC(=O)c1ccccc1
InChIInChI=1S/C18H19NO6S/c1-3-23-17(21)13-12(14(26-15(13)19)18(22)24-4-2)10-25-16(20)11-8-6-5-7-9-11/h5-9H,3-4,10,19H2,1-2H3
InChIKeyJNVGJTUUTZZWJQ-UHFFFAOYSA-N
XLogP3.04
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(4-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7777008
diethyl 5-amino-3-[(2,3-dimethylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7765152
diethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate
CID 59053386
diethyl 5-amino-3-[(2,3-dimethoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 16523383
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
ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate
CID 53364230
ethyl 2-amino-4-[(3-fluorobenzoyl)oxymethyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8612322
diethyl 5-amino-3-[(4-chloro-3-sulfamoylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 16569614
diethyl 5-amino-3-[(2,5-dimethylfuran-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7844415
diethyl 5-amino-3-(cyclopropanecarbonyloxymethyl)thiophene-2,4-dicarboxylate
CID 7863376
dimethyl 5-amino-3-[(3-methoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7985951

Frequently Asked Questions

What is the IUPAC name of diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate (CID 7514914) is diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(N)c(C(=O)OCC)c1COC(=O)c1ccccc1.
What is the InChIKey of diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate?
The InChIKey is JNVGJTUUTZZWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-3-23-17(21)13-12(14(26-15(13)19)18(22)24-4-2)10-25-16(20)11-8-6-5-7-9-11/h5-9H,3-4,10,19H2,1-2H3.
What are the key properties of diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate?
diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate has a molecular weight of 377.42 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-amino-3-(benzoyloxymethyl)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 7514914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).