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

• ChemBase ID: 26640
• Molecular Formular: C17H20N2OS
• Molecular Mass: 300.4185
• Monoisotopic Mass: 300.12963427
• SMILES: c1(c(sc2c1CCCCCC2)N)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCCCCC2)Nc1ccccc1
• InChI: InChI=1S/C17H20N2OS/c18-16-15(17(20)19-12-8-4-3-5-9-12)13-10-6-1-2-7-11-14(13)21-16/h3-5,8-9H,1-2,6-7,10-11,18H2,(H,19,20)
• InChIKey: FCPXNZXKVCSZFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422678
• PubChem SID: 160989947
• PubChem CID: 17371233

CALCULATED PROPERTIES

• Acid pKa: 11.845012
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.306472
• LogD (pH = 7.4): 5.306459
• Log P: 5.3064737
• Molar Refractivity: 89.1799 cm^3
• Polarizability: 32.890274 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