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

• ChemBase ID: 26647
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: c1(c(sc2c1CCCCCC2)N)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1c(N)sc2c1CCCCCC2
• InChI: InChI=1S/C18H22N2O2S/c1-22-13-10-8-12(9-11-13)20-18(21)16-14-6-4-2-3-5-7-15(14)23-17(16)19/h8-11H,2-7,19H2,1H3,(H,20,21)
• InChIKey: FRTPGXUZIUXTGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422685
• PubChem SID: 160989954
• PubChem CID: 17255530

CALCULATED PROPERTIES

• Acid pKa: 11.645276
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.1487994
• LogD (pH = 7.4): 5.148779
• Log P: 5.1488023
• Molar Refractivity: 95.6431 cm^3
• Polarizability: 35.413116 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false