methyl 4-hydroxy-1,1-dioxo-2H-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-3-carboxylate

• ChemBase ID: 37168
• Molecular Formular: C8H7NO5S2
• Molecular Mass: 261.27488
• Monoisotopic Mass: 260.97656433
• SMILES: S1(=O)(=O)c2c(C(=C(N1)C(=O)OC)O)scc2
• Canonical SMILES: COC(=O)C1=C(O)c2c(S(=O)(=O)N1)ccs2
• InChI: InChI=1S/C8H7NO5S2/c1-14-8(11)5-6(10)7-4(2-3-15-7)16(12,13)9-5/h2-3,9-10H,1H3
• InChIKey: QHDGDSKIUCBIGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-1,1-dioxo-2H-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-3-carboxylate; methyl 4-hydroxy-1,1-dioxo-2H-1λ^6,5,2-thieno[2,3-e][1λ^6,2]thiazine-3-carboxylate
• IUPAC Traditional name: methyl 4-hydroxy-1,1-dioxo-2H-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-3-carboxylate; methyl 4-hydroxy-1,1-dioxo-2H-1λ^6,5,2-thieno[2,3-e][1λ^6,2]thiazine-3-carboxylate
• Synonyms: Methyl 4-hydroxy-2H-thieno[2,3-e][1,2]thiazine-3-carboxylate 1,1-dioxide

Database IDs

• CAS Number: 98827-44-2
• MDL Number: MFCD08460399
• PubChem SID: 161000475
• PubChem CID: 54707628

CALCULATED PROPERTIES

• Acid pKa: 2.1385791
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4756272
• LogD (pH = 7.4): -2.7971673
• Log P: 0.24580857
• Molar Refractivity: 57.3719 cm^3
• Polarizability: 22.404335 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false