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

• ChemBase ID: 26631
• Molecular Formular: C16H17ClN2OS
• Molecular Mass: 320.83698
• Monoisotopic Mass: 320.07501185
• SMILES: c1(c(sc2c1CCCCC2)N)C(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCCCC2)Nc1ccccc1Cl
• InChI: InChI=1S/C16H17ClN2OS/c17-11-7-4-5-8-12(11)19-16(20)14-10-6-2-1-3-9-13(10)21-15(14)18/h4-5,7-8H,1-3,6,9,18H2,(H,19,20)
• InChIKey: VCBHRPSXVXMXEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01177186
• PubChem SID: 160989938
• PubChem CID: 724223

CALCULATED PROPERTIES

• Acid pKa: 10.5376005
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.4659443
• LogD (pH = 7.4): 5.465649
• Log P: 5.4659495
• Molar Refractivity: 89.3837 cm^3
• Polarizability: 32.94729 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