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

C18H19NO7S — CID 7777008

IUPACdiethyl 5-amino-3-[(4-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(N)c(C(=O)OCC)c1COC(=O)c1ccc(O)cc1
InChIInChI=1S/C18H19NO7S/c1-3-24-17(22)13-12(14(27-15(13)19)18(23)25-4-2)9-26-16(21)10-5-7-11(20)8-6-10/h5-8,20H,3-4,9,19H2,1-2H3
InChIKeyBRIHDBOJKUPLGU-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.75
Rot. Bonds7

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

diethyl 5-amino-3-[(4-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate (PubChem CID 7777008) has the molecular formula C18H19NO7S and a molecular weight of 393.42 g/mol. Its IUPAC name is diethyl 5-amino-3-[(4-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-amino-3-[(4-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
PubChem CID7777008
Molecular FormulaC18H19NO7S
Molecular Weight393.42 g/mol
Exact Mass393.09
IUPAC Namediethyl 5-amino-3-[(4-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(N)c(C(=O)OCC)c1COC(=O)c1ccc(O)cc1
InChIInChI=1S/C18H19NO7S/c1-3-24-17(22)13-12(14(27-15(13)19)18(23)25-4-2)9-26-16(21)10-5-7-11(20)8-6-10/h5-8,20H,3-4,9,19H2,1-2H3
InChIKeyBRIHDBOJKUPLGU-UHFFFAOYSA-N
XLogP2.75
TPSA125.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(benzoyloxymethyl)thiophene-2,4-dicarboxylate
CID 7514914
diethyl 5-amino-3-[(4-chloro-3-sulfamoylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 16569614
diethyl 5-amino-3-[(2,3-dimethylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7765152
diethyl 5-amino-3-[(2,3-dimethoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 16523383
diethyl 5-amino-3-[(2,5-dimethylfuran-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7844415
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
diethyl 5-amino-3-(cyclopropanecarbonyloxymethyl)thiophene-2,4-dicarboxylate
CID 7863376
dimethyl 5-amino-3-[[4-(dimethylamino)benzoyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 7261237
ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate
CID 7783507
diethyl 5-amino-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)thiophene-2,4-dicarboxylate
CID 7395524
diethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate
CID 59053386

Frequently Asked Questions

What is the IUPAC name of diethyl 5-amino-3-[(4-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-amino-3-[(4-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate (CID 7777008) is diethyl 5-amino-3-[(4-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-amino-3-[(4-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-amino-3-[(4-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(N)c(C(=O)OCC)c1COC(=O)c1ccc(O)cc1.
What is the InChIKey of diethyl 5-amino-3-[(4-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate?
The InChIKey is BRIHDBOJKUPLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO7S/c1-3-24-17(22)13-12(14(27-15(13)19)18(23)25-4-2)9-26-16(21)10-5-7-11(20)8-6-10/h5-8,20H,3-4,9,19H2,1-2H3.
What are the key properties of diethyl 5-amino-3-[(4-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate?
diethyl 5-amino-3-[(4-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate has a molecular weight of 393.42 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-amino-3-[(4-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 7777008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).