diethyl 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylate

C13H16O6S — CID 10614157

IUPACdiethyl 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylate
SMILESCCOC(=O)c1sc(C(=O)OCC)c2c1OCCCO2
InChIInChI=1S/C13H16O6S/c1-3-16-12(14)10-8-9(19-7-5-6-18-8)11(20-10)13(15)17-4-2/h3-7H2,1-2H3
InChIKeyHQPMSGUAFBEWAC-UHFFFAOYSA-N
MW300.33 g/mol
LogP2.26
Rot. Bonds4

About diethyl 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylate

diethyl 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylate (PubChem CID 10614157) has the molecular formula C13H16O6S and a molecular weight of 300.33 g/mol. Its IUPAC name is diethyl 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylate
PubChem CID10614157
Molecular FormulaC13H16O6S
Molecular Weight300.33 g/mol
Exact Mass300.07
IUPAC Namediethyl 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylate
SMILESCCOC(=O)c1sc(C(=O)OCC)c2c1OCCCO2
InChIInChI=1S/C13H16O6S/c1-3-16-12(14)10-8-9(19-7-5-6-18-8)11(20-10)13(15)17-4-2/h3-7H2,1-2H3
InChIKeyHQPMSGUAFBEWAC-UHFFFAOYSA-N
XLogP2.26
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylate?
The IUPAC name of diethyl 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylate (CID 10614157) is diethyl 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylate.
What is the SMILES notation for diethyl 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylate?
The canonical SMILES for diethyl 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylate is CCOC(=O)c1sc(C(=O)OCC)c2c1OCCCO2.
What is the InChIKey of diethyl 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylate?
The InChIKey is HQPMSGUAFBEWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6S/c1-3-16-12(14)10-8-9(19-7-5-6-18-8)11(20-10)13(15)17-4-2/h3-7H2,1-2H3.
What are the key properties of diethyl 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylate?
diethyl 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylate has a molecular weight of 300.33 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine-6,8-dicarboxylate is sourced from PubChem (CID 10614157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).