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

• ChemBase ID: 26644
• Molecular Formular: C18H22N2OS
• Molecular Mass: 314.44508
• Monoisotopic Mass: 314.14528433
• SMILES: c1(c(sc2c1CCCCCC2)N)C(=O)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)c1c(N)sc2c1CCCCCC2
• InChI: InChI=1S/C18H22N2OS/c1-12-8-10-13(11-9-12)20-18(21)16-14-6-4-2-3-5-7-15(14)22-17(16)19/h8-11H,2-7,19H2,1H3,(H,20,21)
• InChIKey: VWIODHZJOQEKOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422682
• PubChem SID: 160989951
• PubChem CID: 17370899

CALCULATED PROPERTIES

• Acid pKa: 12.019496
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.8198934
• LogD (pH = 7.4): 5.819885
• Log P: 5.819895
• Molar Refractivity: 94.2211 cm^3
• Polarizability: 34.654045 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false