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

• ChemBase ID: 26622
• Molecular Formular: C16H19N3OS
• Molecular Mass: 301.40656
• Monoisotopic Mass: 301.12488324
• SMILES: c1(c(sc2c1CCCCC2)N)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCCCC2)NCc1cccnc1
• InChI: InChI=1S/C16H19N3OS/c17-15-14(12-6-2-1-3-7-13(12)21-15)16(20)19-10-11-5-4-8-18-9-11/h4-5,8-9H,1-3,6-7,10,17H2,(H,19,20)
• InChIKey: FXIDHWUPXWXSQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422672
• PubChem SID: 160989929
• PubChem CID: 843554

CALCULATED PROPERTIES

• Acid pKa: 15.7476845
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2786064
• LogD (pH = 7.4): 3.3501234
• Log P: 3.3511372
• Molar Refractivity: 85.4762 cm^3
• Polarizability: 31.81405 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false