methyl 6-chloro-4-hydroxy-2-methyl-1,1-dioxo-2H-1λ6,5,2-thieno[2,3-e][1λ6,2]thiazine-3-carboxylate

• ChemBase ID: 164326
• Molecular Formular: C9H8ClNO5S2
• Molecular Mass: 309.74652
• Monoisotopic Mass: 308.95324204
• SMILES: C1(=C(c2c(S(=O)(=O)N1C)cc(s2)Cl)O)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(O)c2sc(cc2S(=O)(=O)N1C)Cl
• InChI: InChI=1S/C9H8ClNO5S2/c1-11-6(9(13)16-2)7(12)8-4(18(11,14)15)3-5(10)17-8/h3,12H,1-2H3
• InChIKey: HITUAYIBHWKKFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloro-4-hydroxy-2-methyl-1,1-dioxo-2H-1λ^6,5,2-thieno[2,3-e][1λ^6,2]thiazine-3-carboxylate
• IUPAC Traditional name: methyl 6-chloro-4-hydroxy-2-methyl-1,1-dioxo-1λ^6,5,2-thieno[2,3-e][1λ^6,2]thiazine-3-carboxylate
• Synonyms: Methyl 6-Chloro-4-hydroxy-2-methyl-2H-thieno[2,3-e]-1,2-thiazine-3-formate 1,1-Dioxide; 6-Chloro-4-hydroxy-2-methyl-2H-thieno[2,3-e]-1,2-thiazine-3-carboxylic Acid Methyl Ester 1,1-Dioxide

Database IDs

• CAS Number: 70415-50-8
• PubChem SID: 162258461
• PubChem CID: 54697517

CALCULATED PROPERTIES

• Acid pKa: 1.6845189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5473257
• LogD (pH = 7.4): -1.5893788
• Log P: 1.2395253
• Molar Refractivity: 66.2333 cm^3
• Polarizability: 26.241577 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 198-200°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C366630

Intermediate in the production of Lornoxicam. An analgesic, anti-inflammatory agent.