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

C15H19NO6S — CID 7863376

IUPACdiethyl 5-amino-3-(cyclopropanecarbonyloxymethyl)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(N)c(C(=O)OCC)c1COC(=O)C1CC1
InChIInChI=1S/C15H19NO6S/c1-3-20-14(18)10-9(7-22-13(17)8-5-6-8)11(23-12(10)16)15(19)21-4-2/h8H,3-7,16H2,1-2H3
InChIKeyJMQSNRRJDWJZDP-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.14
Rot. Bonds7

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

diethyl 5-amino-3-(cyclopropanecarbonyloxymethyl)thiophene-2,4-dicarboxylate (PubChem CID 7863376) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is diethyl 5-amino-3-(cyclopropanecarbonyloxymethyl)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-amino-3-(cyclopropanecarbonyloxymethyl)thiophene-2,4-dicarboxylate
PubChem CID7863376
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Namediethyl 5-amino-3-(cyclopropanecarbonyloxymethyl)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(N)c(C(=O)OCC)c1COC(=O)C1CC1
InChIInChI=1S/C15H19NO6S/c1-3-20-14(18)10-9(7-22-13(17)8-5-6-8)11(23-12(10)16)15(19)21-4-2/h8H,3-7,16H2,1-2H3
InChIKeyJMQSNRRJDWJZDP-UHFFFAOYSA-N
XLogP2.14
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.14
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-(benzoyloxymethyl)thiophene-2,4-dicarboxylate
CID 7514914
dimethyl 5-amino-3-[(1-methylsulfonylpiperidine-4-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 16605332
diethyl 5-amino-3-[(2,3-dimethylbenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7765152
diethyl 5-amino-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)thiophene-2,4-dicarboxylate
CID 7395524
diethyl 5-amino-3-[(2,5-dimethylfuran-3-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7844415
ethyl 5-amino-4-cyano-3-[[(1R)-cyclohex-3-ene-1-carbonyl]oxymethyl]thiophene-2-carboxylate
CID 40602624
diethyl 5-amino-3-[(tert-butylamino)methyl]thiophene-2,4-dicarboxylate
CID 2398073
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 5-amino-4-cyano-3-[[(1R,2S)-2-methylcyclopropanecarbonyl]oxymethyl]thiophene-2-carboxylate
CID 7777915

Frequently Asked Questions

What is the IUPAC name of diethyl 5-amino-3-(cyclopropanecarbonyloxymethyl)thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-amino-3-(cyclopropanecarbonyloxymethyl)thiophene-2,4-dicarboxylate (CID 7863376) is diethyl 5-amino-3-(cyclopropanecarbonyloxymethyl)thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-amino-3-(cyclopropanecarbonyloxymethyl)thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-amino-3-(cyclopropanecarbonyloxymethyl)thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(N)c(C(=O)OCC)c1COC(=O)C1CC1.
What is the InChIKey of diethyl 5-amino-3-(cyclopropanecarbonyloxymethyl)thiophene-2,4-dicarboxylate?
The InChIKey is JMQSNRRJDWJZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6S/c1-3-20-14(18)10-9(7-22-13(17)8-5-6-8)11(23-12(10)16)15(19)21-4-2/h8H,3-7,16H2,1-2H3.
What are the key properties of diethyl 5-amino-3-(cyclopropanecarbonyloxymethyl)thiophene-2,4-dicarboxylate?
diethyl 5-amino-3-(cyclopropanecarbonyloxymethyl)thiophene-2,4-dicarboxylate has a molecular weight of 341.39 g/mol, XLogP of 2.14, 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-(cyclopropanecarbonyloxymethyl)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 7863376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).