3-methyl-1,1-dioxo-2H-1λ6,7,2,4-thieno[3,2-e][1λ6,2,4]thiadiazine-6-carboxylic acid

• ChemBase ID: 275192
• Molecular Formular: C7H6N2O4S2
• Molecular Mass: 246.26354
• Monoisotopic Mass: 245.97689868
• SMILES: S1(=O)(=O)c2c(N=C(N1)C)cc(s2)C(=O)O
• Canonical SMILES: CC1=Nc2cc(sc2S(=O)(=O)N1)C(=O)O
• InChI: InChI=1S/C7H6N2O4S2/c1-3-8-4-2-5(6(10)11)14-7(4)15(12,13)9-3/h2H,1H3,(H,8,9)(H,10,11)
• InChIKey: BYIYGBGLIWRGES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,1-dioxo-2H-1λ^6,7,2,4-thieno[3,2-e][1λ^6,2,4]thiadiazine-6-carboxylic acid
• IUPAC Traditional name: 3-methyl-1,1-dioxo-2H-1λ^6,7,2,4-thieno[3,2-e][1λ^6,2,4]thiadiazine-6-carboxylic acid
• Synonyms: 3-methyl-1,1-dioxo-2H-1$l^{6},7,2,4-thieno[3,2-e][1,2,4]thiadiazine-6-carboxylic acid

Database IDs

• MDL Number: MFCD18839115
• PubChem SID: 164331102
• PubChem CID: 54593566

CALCULATED PROPERTIES

• Acid pKa: 3.221435
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0143397
• LogD (pH = 7.4): -3.74468
• Log P: 0.26529124
• Molar Refractivity: 53.7754 cm^3
• Polarizability: 20.60699 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.192

Product Information

• Purity: 95%