2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide

• ChemBase ID: 14944
• Molecular Formular: C11H11N5OS3
• Molecular Mass: 325.43294
• Monoisotopic Mass: 325.012573
• SMILES: c1(c(c(c(s1)C)C)C#N)NC(=O)CSc1sc(nn1)N
• Canonical SMILES: N#Cc1c(NC(=O)CSc2nnc(s2)N)sc(c1C)C
• InChI: InChI=1S/C11H11N5OS3/c1-5-6(2)19-9(7(5)3-12)14-8(17)4-18-11-16-15-10(13)20-11/h4H2,1-2H3,(H2,13,15)(H,14,17)
• InChIKey: BESDMUYVWIAYHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
• Synonyms: 2-(5-Amino-[1,3,4]thiadiazol-2-ylsulfanyl)-N-(3-cyano-4,5-dimethyl-thiophen-2-yl)-acetamide

Database IDs

• MDL Number: MFCD04335043
• PubChem SID: 160978251
• PubChem CID: 3158334

CALCULATED PROPERTIES

• Acid pKa: 10.3233795
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.478843
• LogD (pH = 7.4): 2.4783587
• Log P: 2.4788506
• Molar Refractivity: 84.3894 cm^3
• Polarizability: 30.10603 Å^3
• Polar Surface Area: 104.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false