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

• ChemBase ID: 26702
• Molecular Formular: C16H20N2O2S
• Molecular Mass: 304.4072
• Monoisotopic Mass: 304.12454889
• SMILES: c1(c(sc2c1CCCCCC2)N)C(=O)NCc1occc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCCCCC2)NCc1ccco1
• InChI: InChI=1S/C16H20N2O2S/c17-15-14(16(19)18-10-11-6-5-9-20-11)12-7-3-1-2-4-8-13(12)21-15/h5-6,9H,1-4,7-8,10,17H2,(H,18,19)
• InChIKey: YAHYTIKRNCXJNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422700
• PubChem SID: 160990009
• PubChem CID: 4511553

CALCULATED PROPERTIES

• Acid pKa: 15.60805
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.0736217
• LogD (pH = 7.4): 4.0736246
• Log P: 4.073625
• Molar Refractivity: 84.625 cm^3
• Polarizability: 31.43886 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false