Home > Compound List > Compound details
868393-66-2 molecular structure
click picture or here to close

methyl 4-hydroxy-2-methyl-1,1-dioxo-2H-1λ6,5,2-thieno[2,3-e][1λ6,2]thiazine-3-carboxylate

ChemBase ID: 37169
Molecular Formular: C9H9NO5S2
Molecular Mass: 275.30146
Monoisotopic Mass: 274.99221439
SMILES and InChIs

SMILES:
S1(=O)(=O)c2c(C(=C(N1C)C(=O)OC)O)scc2
Canonical SMILES:
COC(=O)C1=C(O)c2sccc2S(=O)(=O)N1C
InChI:
InChI=1S/C9H9NO5S2/c1-10-6(9(12)15-2)7(11)8-5(3-4-16-8)17(10,13)14/h3-4,11H,1-2H3
InChIKey:
OKNMAOBDSCJUDO-UHFFFAOYSA-N

Cite this record

CBID:37169 http://www.chembase.cn/molecule-37169.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-hydroxy-2-methyl-1,1-dioxo-2H-1λ6,5,2-thieno[2,3-e][1λ6,2]thiazine-3-carboxylate
methyl 4-hydroxy-2-methyl-1,1-dioxo-2H-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-3-carboxylate
IUPAC Traditional name
methyl 4-hydroxy-2-methyl-1,1-dioxo-1λ6,5,2-thieno[2,3-e][1λ6,2]thiazine-3-carboxylate
methyl 4-hydroxy-2-methyl-1,1-dioxo-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-3-carboxylate
Synonyms
methyl 4-hydroxy-2-methyl-2H-thieno[2,3-e][1,2]thiazine-3-carboxylate 1,1-dioxide
Methyl 4-hydroxy-2-methyl-2H-thieno[2,3-e][1,2]-thiazine-3-carboxylate 1,1-dioxide
CAS Number
868393-66-2
MDL Number
MFCD08460400
PubChem SID
161000476
PubChem CID
54690599

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 54690599 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1815994  H Acceptors
H Donor LogD (pH = 5.5) -2.2381759 
LogD (pH = 7.4) -2.3582156  Log P 0.46948463 
Molar Refractivity 62.2686 cm3 Polarizability 24.2127 Å3
Polar Surface Area 83.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle