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

• ChemBase ID: 26648
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: c1(c(sc2c1CCCCCC2)N)C(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1c(N)sc2c1CCCCCC2
• InChI: InChI=1S/C18H22N2O2S/c1-22-13-8-6-7-12(11-13)20-18(21)16-14-9-4-2-3-5-10-15(14)23-17(16)19/h6-8,11H,2-5,9-10,19H2,1H3,(H,20,21)
• InChIKey: NHJCPOBRZVCUMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422686
• PubChem SID: 160989955
• PubChem CID: 17381132

CALCULATED PROPERTIES

• Acid pKa: 11.422218
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.148799
• LogD (pH = 7.4): 5.148763
• Log P: 5.1488023
• Molar Refractivity: 95.6431 cm^3
• Polarizability: 35.41391 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