4-methoxy-6,6-dioxo-5,7-dihydro-1H-thieno[3,4-d]pyrimidin-2-one

C7H8N2O4S — CID 105469490

IUPAC4-methoxy-6,6-dioxo-5,7-dihydro-1H-thieno[3,4-d]pyrimidin-2-one
SMILESCOc1nc(=O)[nH]c2c1CS(=O)(=O)C2
InChIInChI=1S/C7H8N2O4S/c1-13-6-4-2-14(11,12)3-5(4)8-7(10)9-6/h2-3H2,1H3,(H,8,9,10)
InChIKeyXIYCUWFJBDWFOB-UHFFFAOYSA-N
MW216.22 g/mol
LogP-0.79
Rot. Bonds1

About 4-methoxy-6,6-dioxo-5,7-dihydro-1H-thieno[3,4-d]pyrimidin-2-one

4-methoxy-6,6-dioxo-5,7-dihydro-1H-thieno[3,4-d]pyrimidin-2-one (PubChem CID 105469490) has the molecular formula C7H8N2O4S and a molecular weight of 216.22 g/mol. Its IUPAC name is 4-methoxy-6,6-dioxo-5,7-dihydro-1H-thieno[3,4-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-methoxy-6,6-dioxo-5,7-dihydro-1H-thieno[3,4-d]pyrimidin-2-one
PubChem CID105469490
Molecular FormulaC7H8N2O4S
Molecular Weight216.22 g/mol
Exact Mass216.02
IUPAC Name4-methoxy-6,6-dioxo-5,7-dihydro-1H-thieno[3,4-d]pyrimidin-2-one
SMILESCOc1nc(=O)[nH]c2c1CS(=O)(=O)C2
InChIInChI=1S/C7H8N2O4S/c1-13-6-4-2-14(11,12)3-5(4)8-7(10)9-6/h2-3H2,1H3,(H,8,9,10)
InChIKeyXIYCUWFJBDWFOB-UHFFFAOYSA-N
XLogP-0.79
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-methoxy-6,6-dioxo-5,7-dihydro-1H-thieno[3,4-d]pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6,6-dioxo-5,7-dihydro-1H-thieno[3,4-d]pyrimidin-2-one?
The IUPAC name of 4-methoxy-6,6-dioxo-5,7-dihydro-1H-thieno[3,4-d]pyrimidin-2-one (CID 105469490) is 4-methoxy-6,6-dioxo-5,7-dihydro-1H-thieno[3,4-d]pyrimidin-2-one.
What is the SMILES notation for 4-methoxy-6,6-dioxo-5,7-dihydro-1H-thieno[3,4-d]pyrimidin-2-one?
The canonical SMILES for 4-methoxy-6,6-dioxo-5,7-dihydro-1H-thieno[3,4-d]pyrimidin-2-one is COc1nc(=O)[nH]c2c1CS(=O)(=O)C2.
What is the InChIKey of 4-methoxy-6,6-dioxo-5,7-dihydro-1H-thieno[3,4-d]pyrimidin-2-one?
The InChIKey is XIYCUWFJBDWFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4S/c1-13-6-4-2-14(11,12)3-5(4)8-7(10)9-6/h2-3H2,1H3,(H,8,9,10).
What are the key properties of 4-methoxy-6,6-dioxo-5,7-dihydro-1H-thieno[3,4-d]pyrimidin-2-one?
4-methoxy-6,6-dioxo-5,7-dihydro-1H-thieno[3,4-d]pyrimidin-2-one has a molecular weight of 216.22 g/mol, XLogP of -0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6,6-dioxo-5,7-dihydro-1H-thieno[3,4-d]pyrimidin-2-one is sourced from PubChem (CID 105469490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).