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

• ChemBase ID: 26760
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: c1(c(sc2c1CCCCCC2)N)C(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)c1c(N)sc2c1CCCCCC2)OC
• InChI: InChI=1S/C19H24N2O3S/c1-23-12-9-10-15(24-2)14(11-12)21-19(22)17-13-7-5-3-4-6-8-16(13)25-18(17)20/h9-11H,3-8,20H2,1-2H3,(H,21,22)
• InChIKey: RPJPOXDHSOFGDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03945374
• PubChem SID: 160990067
• PubChem CID: 3264776

CALCULATED PROPERTIES

• Acid pKa: 10.53504
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.991122
• LogD (pH = 7.4): 4.9908285
• Log P: 4.991131
• Molar Refractivity: 102.1063 cm^3
• Polarizability: 37.945114 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false