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

• ChemBase ID: 26701
• Molecular Formular: C15H18N2O2S
• Molecular Mass: 290.38062
• Monoisotopic Mass: 290.10889883
• SMILES: c1(c(sc2c1CCCCC2)N)C(=O)NCc1occc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCCCC2)NCc1ccco1
• InChI: InChI=1S/C15H18N2O2S/c16-14-13(11-6-2-1-3-7-12(11)20-14)15(18)17-9-10-5-4-8-19-10/h4-5,8H,1-3,6-7,9,16H2,(H,17,18)
• InChIKey: VBZYCFKXFQGLMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422699
• PubChem SID: 160990008
• PubChem CID: 4511551

CALCULATED PROPERTIES

• Acid pKa: 15.608049
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6290534
• LogD (pH = 7.4): 3.6290562
• Log P: 3.6290562
• Molar Refractivity: 80.024 cm^3
• Polarizability: 29.605263 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