4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-carbaldehyde

C8H8N2O2S — CID 136693551

IUPAC4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-carbaldehyde
SMILESO=Cc1nc2c(c(=O)[nH]1)CCSC2
InChIInChI=1S/C8H8N2O2S/c11-3-7-9-6-4-13-2-1-5(6)8(12)10-7/h3H,1-2,4H2,(H,9,10,12)
InChIKeyQUJLSUVWIBJDEN-UHFFFAOYSA-N
MW196.23 g/mol
LogP0.37
Rot. Bonds1

About 4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-carbaldehyde

4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-carbaldehyde (PubChem CID 136693551) has the molecular formula C8H8N2O2S and a molecular weight of 196.23 g/mol. Its IUPAC name is 4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-carbaldehyde
PubChem CID136693551
Molecular FormulaC8H8N2O2S
Molecular Weight196.23 g/mol
Exact Mass196.03
IUPAC Name4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-carbaldehyde
SMILESO=Cc1nc2c(c(=O)[nH]1)CCSC2
InChIInChI=1S/C8H8N2O2S/c11-3-7-9-6-4-13-2-1-5(6)8(12)10-7/h3H,1-2,4H2,(H,9,10,12)
InChIKeyQUJLSUVWIBJDEN-UHFFFAOYSA-N
XLogP0.37
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-carbaldehyde?
The IUPAC name of 4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-carbaldehyde (CID 136693551) is 4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-carbaldehyde.
What is the SMILES notation for 4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-carbaldehyde?
The canonical SMILES for 4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-carbaldehyde is O=Cc1nc2c(c(=O)[nH]1)CCSC2.
What is the InChIKey of 4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-carbaldehyde?
The InChIKey is QUJLSUVWIBJDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S/c11-3-7-9-6-4-13-2-1-5(6)8(12)10-7/h3H,1-2,4H2,(H,9,10,12).
What are the key properties of 4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-carbaldehyde?
4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-carbaldehyde has a molecular weight of 196.23 g/mol, XLogP of 0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidine-2-carbaldehyde is sourced from PubChem (CID 136693551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).