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

• ChemBase ID: 26318
• Molecular Formular: C14H22N2OS
• Molecular Mass: 266.40228
• Monoisotopic Mass: 266.14528433
• SMILES: c1(c(sc2c1CCC(C2)C(CC)(C)C)N)C(=O)N
• Canonical SMILES: CCC(C1CCc2c(C1)sc(c2C(=O)N)N)(C)C
• InChI: InChI=1S/C14H22N2OS/c1-4-14(2,3)8-5-6-9-10(7-8)18-13(16)11(9)12(15)17/h8H,4-7,16H2,1-3H3,(H2,15,17)
• InChIKey: GFSZVGGFYXGNQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01335791
• PubChem SID: 160989625
• PubChem CID: 2862027

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9393141
• LogD (pH = 7.4): 3.9393144
• Log P: 3.9393144
• Molar Refractivity: 76.2971 cm^3
• Polarizability: 28.644466 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.372682

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false