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

• ChemBase ID: 26716
• Molecular Formular: C17H20N2OS
• Molecular Mass: 300.4185
• Monoisotopic Mass: 300.12963427
• SMILES: c1(c(sc2c1CCCCC2)N)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCCCC2)NCc1ccccc1
• InChI: InChI=1S/C17H20N2OS/c18-16-15(13-9-5-2-6-10-14(13)21-16)17(20)19-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11,18H2,(H,19,20)
• InChIKey: GMNBFHFRZUGTDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03944401
• PubChem SID: 160990023
• PubChem CID: 4511558

CALCULATED PROPERTIES

• Acid pKa: 15.812533
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.568808
• LogD (pH = 7.4): 4.5688095
• Log P: 4.5688095
• Molar Refractivity: 87.6331 cm^3
• Polarizability: 32.702446 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false