N-[(2S,4S)-2-methyl-1,1-dioxo-6-sulfamoyl-2H,3H,4H-1λ6,7-thieno[2,3-b][1λ6]thiopyran-4-yl]acetamide

• ChemBase ID: 291580
• Molecular Formular: C10H14N2O5S3
• Molecular Mass: 338.42356
• Monoisotopic Mass: 338.00648456
• SMILES: CC(=O)N[C@H]1C[C@H](C)S(=O)(=O)c2c1cc(S(=O)(=O)N)s2
• Canonical SMILES: CC(=O)N[C@H]1C[C@H](C)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N
• InChI: InChI=1S/C10H14N2O5S3/c1-5-3-8(12-6(2)13)7-4-9(20(11,16)17)18-10(7)19(5,14)15/h4-5,8H,3H2,1-2H3,(H,12,13)(H2,11,16,17)/t5-,8-/m0/s1
• InChIKey: MQRCTNZVQVRCRD-XNCJUZBTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4S)-2-methyl-1,1-dioxo-6-sulfamoyl-2H,3H,4H-1λ^6,7-thieno[2,3-b][1λ^6]thiopyran-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4S)-2-methyl-1,1-dioxo-6-sulfamoyl-2H,3H,4H-1λ^6,7-thieno[2,3-b][1λ^6]thiopyran-4-yl]acetamide
• Synonyms: N-((4S,6S)-6-Methyl-7,7-dioxido-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)acetamide

Database IDs

• CAS Number: 147200-03-1
• MDL Number: MFCD12407171
• PubChem SID: 180677111
• PubChem CID: 10449801

CALCULATED PROPERTIES

• Acid pKa: 8.1303005
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8551108
• LogD (pH = 7.4): -0.9192051
• Log P: -0.8542106
• Molar Refractivity: 72.3817 cm^3
• Polarizability: 30.252508 Å^3
• Polar Surface Area: 123.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%