5-methyl-1,1,4-trioxo-2H,3H,4H-1λ6,7,2,3-thieno[3,2-e][1λ6,2,3]thiadiazine-6-carbohydrazide

• ChemBase ID: 232985
• Molecular Formular: C7H8N4O4S2
• Molecular Mass: 276.29282
• Monoisotopic Mass: 275.99869676
• SMILES: S1(=O)(=O)c2c(c(c(s2)C(=O)NN)C)C(=O)NN1
• Canonical SMILES: NNC(=O)c1sc2c(c1C)C(=O)NNS2(=O)=O
• InChI: InChI=1S/C7H8N4O4S2/c1-2-3-5(12)10-11-17(14,15)7(3)16-4(2)6(13)9-8/h11H,8H2,1H3,(H,9,13)(H,10,12)
• InChIKey: HUXNNECBKVFIDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,1,4-trioxo-2H,3H,4H-1λ^6,7,2,3-thieno[3,2-e][1λ^6,2,3]thiadiazine-6-carbohydrazide
• IUPAC Traditional name: 5-methyl-1,1,4-trioxo-2H,3H-1λ^6,7,2,3-thieno[3,2-e][1λ^6,2,3]thiadiazine-6-carbohydrazide
• Synonyms: 5-methyl-4-oxo-3,4-dihydro-2H-thieno[3,2-e][1,2,3]thiadiazine-6-carbohydrazide 1,1-dioxide

Database IDs

• MDL Number: MFCD04629597
• PubChem SID: 164288895
• PubChem CID: 2443109

CALCULATED PROPERTIES

• Acid pKa: 1.1120297
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.07531435
• LogD (pH = 7.4): -0.07473291
• Log P: -0.83570105
• Molar Refractivity: 60.3478 cm^3
• Polarizability: 22.834677 Å^3
• Polar Surface Area: 130.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.774

Product Information

• Purity: 95%