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

• ChemBase ID: 26645
• Molecular Formular: C18H22N2OS
• Molecular Mass: 314.44508
• Monoisotopic Mass: 314.14528433
• SMILES: c1(c(sc2c1CCCCCC2)N)C(=O)Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)NC(=O)c1c(N)sc2c1CCCCCC2
• InChI: InChI=1S/C18H22N2OS/c1-12-7-6-8-13(11-12)20-18(21)16-14-9-4-2-3-5-10-15(14)22-17(16)19/h6-8,11H,2-5,9-10,19H2,1H3,(H,20,21)
• InChIKey: PYHBHSFNJCBCSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422683
• PubChem SID: 160989952
• PubChem CID: 17371421

CALCULATED PROPERTIES

• Acid pKa: 12.115022
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.8198934
• LogD (pH = 7.4): 5.819887
• Log P: 5.819895
• Molar Refractivity: 94.2211 cm^3
• Polarizability: 34.654457 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