methyl 3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine-9-carboxylate

C8H9N3O2S — CID 123682913

IUPACmethyl 3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine-9-carboxylate
SMILESCOC(=O)C1=NC=CN2CCSN=C12
InChIInChI=1S/C8H9N3O2S/c1-13-8(12)6-7-10-14-5-4-11(7)3-2-9-6/h2-3H,4-5H2,1H3
InChIKeyDMUKNQJEHZLFAE-UHFFFAOYSA-N
MW211.25 g/mol
LogP0.45
Rot. Bonds1

About methyl 3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine-9-carboxylate

methyl 3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine-9-carboxylate (PubChem CID 123682913) has the molecular formula C8H9N3O2S and a molecular weight of 211.25 g/mol. Its IUPAC name is methyl 3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine-9-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine-9-carboxylate
PubChem CID123682913
Molecular FormulaC8H9N3O2S
Molecular Weight211.25 g/mol
Exact Mass211.04
IUPAC Namemethyl 3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine-9-carboxylate
SMILESCOC(=O)C1=NC=CN2CCSN=C12
InChIInChI=1S/C8H9N3O2S/c1-13-8(12)6-7-10-14-5-4-11(7)3-2-9-6/h2-3H,4-5H2,1H3
InChIKeyDMUKNQJEHZLFAE-UHFFFAOYSA-N
XLogP0.45
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,2-dioxo-3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine-9-carboxylate
CID 711232
methyl 1-methyl-2H-pyrazine-3-carboxylate
CID 123368742
methyl 4-(thiomorpholin-4-ylmethyl)benzoate
CID 10106210
methyl 2-nitro-5-(thiomorpholin-4-ylmethyl)benzoate
CID 70845672
methyl 5-(4-chlorophenyl)-7-methyl-3,5-dihydro-2H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate;hydrobromide
CID 53444577
methyl 1-methyl-2,3-dihydropyrrole-5-carboxylate
CID 149466006
dimethyl thiophene-3,4-dicarboxylate
CID 58401193
methyl 6-(4-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3095873
methyl 6-fluoro-1,3-benzodioxole-5-carboxylate
CID 166609696
dimethyl thiazepine-3,4-dicarboxylate
CID 167153741
methyl 1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazole-4-carboxylate
CID 132585947
methyl 4-(1,4-thiazepan-4-ylmethyl)benzoate
CID 61419246

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine-9-carboxylate?
The IUPAC name of methyl 3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine-9-carboxylate (CID 123682913) is methyl 3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine-9-carboxylate.
What is the SMILES notation for methyl 3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine-9-carboxylate?
The canonical SMILES for methyl 3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine-9-carboxylate is COC(=O)C1=NC=CN2CCSN=C12.
What is the InChIKey of methyl 3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine-9-carboxylate?
The InChIKey is DMUKNQJEHZLFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2S/c1-13-8(12)6-7-10-14-5-4-11(7)3-2-9-6/h2-3H,4-5H2,1H3.
What are the key properties of methyl 3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine-9-carboxylate?
methyl 3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine-9-carboxylate has a molecular weight of 211.25 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydropyrazino[2,1-c][1,2,4]thiadiazine-9-carboxylate is sourced from PubChem (CID 123682913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).