ethyl 5-methyl-4-oxo-3-(2-phenylethyl)thieno[3,4-d]triazine-7-carboxylate

C17H17N3O3S — CID 878358

IUPACethyl 5-methyl-4-oxo-3-(2-phenylethyl)thieno[3,4-d]triazine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c(=O)n(CCc3ccccc3)nnc12
InChIInChI=1S/C17H17N3O3S/c1-3-23-17(22)15-14-13(11(2)24-15)16(21)20(19-18-14)10-9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3
InChIKeyRWCNJGWIROVLPX-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.58
Rot. Bonds5

About ethyl 5-methyl-4-oxo-3-(2-phenylethyl)thieno[3,4-d]triazine-7-carboxylate

ethyl 5-methyl-4-oxo-3-(2-phenylethyl)thieno[3,4-d]triazine-7-carboxylate (PubChem CID 878358) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-3-(2-phenylethyl)thieno[3,4-d]triazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-oxo-3-(2-phenylethyl)thieno[3,4-d]triazine-7-carboxylate
PubChem CID878358
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Nameethyl 5-methyl-4-oxo-3-(2-phenylethyl)thieno[3,4-d]triazine-7-carboxylate
SMILESCCOC(=O)c1sc(C)c2c(=O)n(CCc3ccccc3)nnc12
InChIInChI=1S/C17H17N3O3S/c1-3-23-17(22)15-14-13(11(2)24-15)16(21)20(19-18-14)10-9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3
InChIKeyRWCNJGWIROVLPX-UHFFFAOYSA-N
XLogP2.58
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-oxo-3-(2-phenylethyl)thieno[3,4-d]triazine-7-carboxylate?
The IUPAC name of ethyl 5-methyl-4-oxo-3-(2-phenylethyl)thieno[3,4-d]triazine-7-carboxylate (CID 878358) is ethyl 5-methyl-4-oxo-3-(2-phenylethyl)thieno[3,4-d]triazine-7-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-oxo-3-(2-phenylethyl)thieno[3,4-d]triazine-7-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-oxo-3-(2-phenylethyl)thieno[3,4-d]triazine-7-carboxylate is CCOC(=O)c1sc(C)c2c(=O)n(CCc3ccccc3)nnc12.
What is the InChIKey of ethyl 5-methyl-4-oxo-3-(2-phenylethyl)thieno[3,4-d]triazine-7-carboxylate?
The InChIKey is RWCNJGWIROVLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-3-23-17(22)15-14-13(11(2)24-15)16(21)20(19-18-14)10-9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3.
What are the key properties of ethyl 5-methyl-4-oxo-3-(2-phenylethyl)thieno[3,4-d]triazine-7-carboxylate?
ethyl 5-methyl-4-oxo-3-(2-phenylethyl)thieno[3,4-d]triazine-7-carboxylate has a molecular weight of 343.41 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-oxo-3-(2-phenylethyl)thieno[3,4-d]triazine-7-carboxylate is sourced from PubChem (CID 878358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).