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

• ChemBase ID: 26643
• Molecular Formular: C17H19ClN2OS
• Molecular Mass: 334.86356
• Monoisotopic Mass: 334.09066192
• SMILES: c1(c(sc2c1CCCCCC2)N)C(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCCCCC2)Nc1ccccc1Cl
• InChI: InChI=1S/C17H19ClN2OS/c18-12-8-5-6-9-13(12)20-17(21)15-11-7-3-1-2-4-10-14(11)22-16(15)19/h5-6,8-9H,1-4,7,10,19H2,(H,20,21)
• InChIKey: BKDKANJLEJQQRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422681
• PubChem SID: 160989950
• PubChem CID: 17381088

CALCULATED PROPERTIES

• Acid pKa: 10.537601
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.910513
• LogD (pH = 7.4): 5.910218
• Log P: 5.910518
• Molar Refractivity: 93.9847 cm^3
• Polarizability: 34.783504 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