ethyl 5-methyl-4-oxo-3H-thieno[3,4-d]triazine-7-carboxylate

C9H9N3O3S — CID 135420371

IUPACethyl 5-methyl-4-oxo-3H-thieno[3,4-d]triazine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c(=O)[nH]nnc12
InChIInChI=1S/C9H9N3O3S/c1-3-15-9(14)7-6-5(4(2)16-7)8(13)11-12-10-6/h3H2,1-2H3,(H,10,11,13)
InChIKeyKCUJXBPYQITYQH-UHFFFAOYSA-N
MW239.26 g/mol
LogP0.86
Rot. Bonds2

About ethyl 5-methyl-4-oxo-3H-thieno[3,4-d]triazine-7-carboxylate

ethyl 5-methyl-4-oxo-3H-thieno[3,4-d]triazine-7-carboxylate (PubChem CID 135420371) has the molecular formula C9H9N3O3S and a molecular weight of 239.26 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-3H-thieno[3,4-d]triazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-oxo-3H-thieno[3,4-d]triazine-7-carboxylate
PubChem CID135420371
Molecular FormulaC9H9N3O3S
Molecular Weight239.26 g/mol
Exact Mass239.04
IUPAC Nameethyl 5-methyl-4-oxo-3H-thieno[3,4-d]triazine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c(=O)[nH]nnc12
InChIInChI=1S/C9H9N3O3S/c1-3-15-9(14)7-6-5(4(2)16-7)8(13)11-12-10-6/h3H2,1-2H3,(H,10,11,13)
InChIKeyKCUJXBPYQITYQH-UHFFFAOYSA-N
XLogP0.86
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-methyl-4-oxo-3H-thieno[3,4-d]triazine-7-carboxylate 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 ethyl 5-methyl-4-oxo-3H-thieno[3,4-d]triazine-7-carboxylate?
The IUPAC name of ethyl 5-methyl-4-oxo-3H-thieno[3,4-d]triazine-7-carboxylate (CID 135420371) is ethyl 5-methyl-4-oxo-3H-thieno[3,4-d]triazine-7-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-oxo-3H-thieno[3,4-d]triazine-7-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-oxo-3H-thieno[3,4-d]triazine-7-carboxylate is CCOC(=O)c1sc(C)c2c(=O)[nH]nnc12.
What is the InChIKey of ethyl 5-methyl-4-oxo-3H-thieno[3,4-d]triazine-7-carboxylate?
The InChIKey is KCUJXBPYQITYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S/c1-3-15-9(14)7-6-5(4(2)16-7)8(13)11-12-10-6/h3H2,1-2H3,(H,10,11,13).
What are the key properties of ethyl 5-methyl-4-oxo-3H-thieno[3,4-d]triazine-7-carboxylate?
ethyl 5-methyl-4-oxo-3H-thieno[3,4-d]triazine-7-carboxylate has a molecular weight of 239.26 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-oxo-3H-thieno[3,4-d]triazine-7-carboxylate is sourced from PubChem (CID 135420371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).