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: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-2-methyl-1,1-dioxo-2H-1λ^6,5,2-thieno[2,3-e][1λ^6,2]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-1λ^6,5,2-thieno[2,3-e][1λ^6,2]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

Database IDs

• CAS Number: 868393-66-2
• MDL Number: MFCD08460400
• PubChem SID: 161000476
• PubChem CID: 54690599

CALCULATED PROPERTIES

• Acid pKa: 2.1815994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2381759
• LogD (pH = 7.4): -2.3582156
• Log P: 0.46948463
• Molar Refractivity: 62.2686 cm^3
• Polarizability: 24.2127 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false