diethyl 2-[(7-oxothieno[2,3-c]pyran-5-yl)methyl]propanedioate

C15H16O6S — CID 56647190

IUPACdiethyl 2-[(7-oxothieno[2,3-c]pyran-5-yl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc2ccsc2c(=O)o1)C(=O)OCC
InChIInChI=1S/C15H16O6S/c1-3-19-13(16)11(14(17)20-4-2)8-10-7-9-5-6-22-12(9)15(18)21-10/h5-7,11H,3-4,8H2,1-2H3
InChIKeyYZMZFEZLIUYZMY-UHFFFAOYSA-N
MW324.35 g/mol
LogP2.14
Rot. Bonds6

About diethyl 2-[(7-oxothieno[2,3-c]pyran-5-yl)methyl]propanedioate

diethyl 2-[(7-oxothieno[2,3-c]pyran-5-yl)methyl]propanedioate (PubChem CID 56647190) has the molecular formula C15H16O6S and a molecular weight of 324.35 g/mol. Its IUPAC name is diethyl 2-[(7-oxothieno[2,3-c]pyran-5-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(7-oxothieno[2,3-c]pyran-5-yl)methyl]propanedioate
PubChem CID56647190
Molecular FormulaC15H16O6S
Molecular Weight324.35 g/mol
Exact Mass324.07
IUPAC Namediethyl 2-[(7-oxothieno[2,3-c]pyran-5-yl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc2ccsc2c(=O)o1)C(=O)OCC
InChIInChI=1S/C15H16O6S/c1-3-19-13(16)11(14(17)20-4-2)8-10-7-9-5-6-22-12(9)15(18)21-10/h5-7,11H,3-4,8H2,1-2H3
InChIKeyYZMZFEZLIUYZMY-UHFFFAOYSA-N
XLogP2.14
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(7-oxothieno[2,3-c]pyran-5-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(7-oxothieno[2,3-c]pyran-5-yl)methyl]propanedioate (CID 56647190) is diethyl 2-[(7-oxothieno[2,3-c]pyran-5-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(7-oxothieno[2,3-c]pyran-5-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(7-oxothieno[2,3-c]pyran-5-yl)methyl]propanedioate is CCOC(=O)C(Cc1cc2ccsc2c(=O)o1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(7-oxothieno[2,3-c]pyran-5-yl)methyl]propanedioate?
The InChIKey is YZMZFEZLIUYZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O6S/c1-3-19-13(16)11(14(17)20-4-2)8-10-7-9-5-6-22-12(9)15(18)21-10/h5-7,11H,3-4,8H2,1-2H3.
What are the key properties of diethyl 2-[(7-oxothieno[2,3-c]pyran-5-yl)methyl]propanedioate?
diethyl 2-[(7-oxothieno[2,3-c]pyran-5-yl)methyl]propanedioate has a molecular weight of 324.35 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(7-oxothieno[2,3-c]pyran-5-yl)methyl]propanedioate is sourced from PubChem (CID 56647190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).