2-amino-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxamide

• ChemBase ID: 26311
• Molecular Formular: C11H16N2OS
• Molecular Mass: 224.32254
• Monoisotopic Mass: 224.09833414
• SMILES: c1(c(sc2c1CCCCCC2)N)C(=O)N
• Canonical SMILES: NC(=O)c1c(N)sc2c1CCCCCC2
• InChI: InChI=1S/C11H16N2OS/c12-10(14)9-7-5-3-1-2-4-6-8(7)15-11(9)13/h1-6,13H2,(H2,12,14)
• InChIKey: XZCZLVCNYYVFKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxamide
• Synonyms: 2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide; 2-Amino-4,5,6,7,8,9-hexahydrocycloocta-[b]thiophene-3-carboxamide

Database IDs

• CAS Number: 40106-15-8
• MDL Number: MFCD01114968
• PubChem SID: 160989618
• PubChem CID: 2887324

CALCULATED PROPERTIES

• Acid pKa: 15.380866
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0652287
• LogD (pH = 7.4): 3.065229
• Log P: 3.065229
• Molar Refractivity: 62.7248 cm^3
• Polarizability: 23.137623 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false