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

• ChemBase ID: 26641
• Molecular Formular: C17H19ClN2OS
• Molecular Mass: 334.86356
• Monoisotopic Mass: 334.09066192
• SMILES: c1(c(sc2c1CCCCCC2)N)C(=O)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)NC(=O)c1c(N)sc2c1CCCCCC2
• InChI: InChI=1S/C17H19ClN2OS/c18-11-7-9-12(10-8-11)20-17(21)15-13-5-3-1-2-4-6-14(13)22-16(15)19/h7-10H,1-6,19H2,(H,20,21)
• InChIKey: QHOPHYOIARLUHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422679
• PubChem SID: 160989948
• PubChem CID: 17371644

CALCULATED PROPERTIES

• Acid pKa: 11.422186
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.9105163
• LogD (pH = 7.4): 5.910479
• Log P: 5.910518
• Molar Refractivity: 93.9847 cm^3
• Polarizability: 34.767227 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