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

• ChemBase ID: 26723
• Molecular Formular: C19H26N2O2S
• Molecular Mass: 346.48694
• Monoisotopic Mass: 346.17149908
• SMILES: c1(c(sc2c1CCC(C2)C(CC)(C)C)N)C(=O)NCc1occc1
• Canonical SMILES: CCC(C1CCc2c(C1)sc(c2C(=O)NCc1ccco1)N)(C)C
• InChI: InChI=1S/C19H26N2O2S/c1-4-19(2,3)12-7-8-14-15(10-12)24-17(20)16(14)18(22)21-11-13-6-5-9-23-13/h5-6,9,12H,4,7-8,10-11,20H2,1-3H3,(H,21,22)
• InChIKey: WFGHWOHVQMGWHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03946151
• PubChem SID: 160990030
• PubChem CID: 4467267

CALCULATED PROPERTIES

• Acid pKa: 15.599978
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.947707
• LogD (pH = 7.4): 4.94771
• Log P: 4.94771
• Molar Refractivity: 98.1973 cm^3
• Polarizability: 36.94658 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false