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

• ChemBase ID: 26629
• Molecular Formular: C16H18N2OS
• Molecular Mass: 286.39192
• Monoisotopic Mass: 286.11398421
• SMILES: c1(c(sc2c1CCCCC2)N)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCCCC2)Nc1ccccc1
• InChI: InChI=1S/C16H18N2OS/c17-15-14(12-9-5-2-6-10-13(12)20-15)16(19)18-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10,17H2,(H,18,19)
• InChIKey: HQJCSMZHFALGMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01176889
• PubChem SID: 160989936
• PubChem CID: 724227

CALCULATED PROPERTIES

• Acid pKa: 11.845012
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.861903
• LogD (pH = 7.4): 4.86189
• Log P: 4.861905
• Molar Refractivity: 84.5789 cm^3
• Polarizability: 31.049421 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false