5-ethyl-2-(thian-4-yloxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C14H16N2O4S — CID 59304813

IUPAC5-ethyl-2-(thian-4-yloxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(OC3CCSCC3)[nH]c(=O)c12
InChIInChI=1S/C14H16N2O4S/c1-2-8-7-10(17)20-13-11(8)12(18)15-14(16-13)19-9-3-5-21-6-4-9/h7,9H,2-6H2,1H3,(H,15,16,18)
InChIKeyZGCZERQMPMZERE-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.71
Rot. Bonds3

About 5-ethyl-2-(thian-4-yloxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione

5-ethyl-2-(thian-4-yloxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 59304813) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 5-ethyl-2-(thian-4-yloxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-ethyl-2-(thian-4-yloxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID59304813
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name5-ethyl-2-(thian-4-yloxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(OC3CCSCC3)[nH]c(=O)c12
InChIInChI=1S/C14H16N2O4S/c1-2-8-7-10(17)20-13-11(8)12(18)15-14(16-13)19-9-3-5-21-6-4-9/h7,9H,2-6H2,1H3,(H,15,16,18)
InChIKeyZGCZERQMPMZERE-UHFFFAOYSA-N
XLogP1.71
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(thian-4-yloxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-ethyl-2-(thian-4-yloxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 59304813) is 5-ethyl-2-(thian-4-yloxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-ethyl-2-(thian-4-yloxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-ethyl-2-(thian-4-yloxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCc1cc(=O)oc2nc(OC3CCSCC3)[nH]c(=O)c12.
What is the InChIKey of 5-ethyl-2-(thian-4-yloxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is ZGCZERQMPMZERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-2-8-7-10(17)20-13-11(8)12(18)15-14(16-13)19-9-3-5-21-6-4-9/h7,9H,2-6H2,1H3,(H,15,16,18).
What are the key properties of 5-ethyl-2-(thian-4-yloxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-ethyl-2-(thian-4-yloxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 308.36 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(thian-4-yloxy)-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 59304813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).