diethyl 5-amino-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)thiophene-2,4-dicarboxylate

C16H19NO8S — CID 7395524

IUPACdiethyl 5-amino-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(N)c(C(=O)OCC)c1COC(=O)C1=COCCO1
InChIInChI=1S/C16H19NO8S/c1-3-22-15(19)11-9(12(26-13(11)17)16(20)23-4-2)7-25-14(18)10-8-21-5-6-24-10/h8H,3-7,17H2,1-2H3
InChIKeyOOUCELIGTTWYAV-UHFFFAOYSA-N
MW385.39 g/mol
LogP1.62
Rot. Bonds7

About diethyl 5-amino-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)thiophene-2,4-dicarboxylate

diethyl 5-amino-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)thiophene-2,4-dicarboxylate (PubChem CID 7395524) has the molecular formula C16H19NO8S and a molecular weight of 385.39 g/mol. Its IUPAC name is diethyl 5-amino-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-amino-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)thiophene-2,4-dicarboxylate
PubChem CID7395524
Molecular FormulaC16H19NO8S
Molecular Weight385.39 g/mol
Exact Mass385.08
IUPAC Namediethyl 5-amino-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(N)c(C(=O)OCC)c1COC(=O)C1=COCCO1
InChIInChI=1S/C16H19NO8S/c1-3-22-15(19)11-9(12(26-13(11)17)16(20)23-4-2)7-25-14(18)10-8-21-5-6-24-10/h8H,3-7,17H2,1-2H3
InChIKeyOOUCELIGTTWYAV-UHFFFAOYSA-N
XLogP1.62
TPSA123.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 51.62
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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Frequently Asked Questions

What is the IUPAC name of diethyl 5-amino-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-amino-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)thiophene-2,4-dicarboxylate (CID 7395524) is diethyl 5-amino-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-amino-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-amino-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(N)c(C(=O)OCC)c1COC(=O)C1=COCCO1.
What is the InChIKey of diethyl 5-amino-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)thiophene-2,4-dicarboxylate?
The InChIKey is OOUCELIGTTWYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO8S/c1-3-22-15(19)11-9(12(26-13(11)17)16(20)23-4-2)7-25-14(18)10-8-21-5-6-24-10/h8H,3-7,17H2,1-2H3.
What are the key properties of diethyl 5-amino-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)thiophene-2,4-dicarboxylate?
diethyl 5-amino-3-(2,3-dihydro-1,4-dioxine-5-carbonyloxymethyl)thiophene-2,4-dicarboxylate has a molecular weight of 385.39 g/mol, XLogP of 1.62, 7 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-dihydro-1,4-dioxine-5-carbonyloxymethyl)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 7395524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).