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

• ChemBase ID: 26642
• Molecular Formular: C17H19ClN2OS
• Molecular Mass: 334.86356
• Monoisotopic Mass: 334.09066192
• SMILES: c1(c(sc2c1CCCCCC2)N)C(=O)Nc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)NC(=O)c1c(N)sc2c1CCCCCC2
• InChI: InChI=1S/C17H19ClN2OS/c18-11-6-5-7-12(10-11)20-17(21)15-13-8-3-1-2-4-9-14(13)22-16(15)19/h5-7,10H,1-4,8-9,19H2,(H,20,21)
• InChIKey: YDQDOBHYNADTPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422680
• PubChem SID: 160989949
• PubChem CID: 17284977

CALCULATED PROPERTIES

• Acid pKa: 11.084134
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.910516
• LogD (pH = 7.4): 5.910433
• Log P: 5.910518
• Molar Refractivity: 93.9847 cm^3
• Polarizability: 34.771282 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