2-amino-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 26697
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)NCc1occc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCCC2)NCc1ccco1
• InChI: InChI=1S/C14H16N2O2S/c15-13-12(10-5-1-2-6-11(10)19-13)14(17)16-8-9-4-3-7-18-9/h3-4,7H,1-2,5-6,8,15H2,(H,16,17)
• InChIKey: VFPFTVSUZUPDCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-Amino-N-(2-furylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Database IDs

• MDL Number: MFCD02297531
• PubChem SID: 160990004
• PubChem CID: 2064050

CALCULATED PROPERTIES

• Acid pKa: 15.608008
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1844847
• LogD (pH = 7.4): 3.1844876
• Log P: 3.1844876
• Molar Refractivity: 75.423 cm^3
• Polarizability: 27.773138 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