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

• ChemBase ID: 26756
• Molecular Formular: C19H24N2O2S
• Molecular Mass: 344.47106
• Monoisotopic Mass: 344.15584902
• SMILES: c1(c(sc2c1CCCCCC2)N)C(=O)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)c1c(N)sc2c1CCCCCC2
• InChI: InChI=1S/C19H24N2O2S/c1-2-23-15-11-8-7-10-14(15)21-19(22)17-13-9-5-3-4-6-12-16(13)24-18(17)20/h7-8,10-11H,2-6,9,12,20H2,1H3,(H,21,22)
• InChIKey: PWWGVIZUHLWNLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03945264
• PubChem SID: 160990063
• PubChem CID: 3253141

CALCULATED PROPERTIES

• Acid pKa: 10.989906
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.505606
• LogD (pH = 7.4): 5.505504
• Log P: 5.5056105
• Molar Refractivity: 100.3917 cm^3
• Polarizability: 37.254303 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false