2-amino-N-benzyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 26610
• Molecular Formular: C17H20N2OS
• Molecular Mass: 300.4185
• Monoisotopic Mass: 300.12963427
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)NCc1ccccc1
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)NCc1ccccc1)N
• InChI: InChI=1S/C17H20N2OS/c1-11-7-8-13-14(9-11)21-16(18)15(13)17(20)19-10-12-5-3-2-4-6-12/h2-6,11H,7-10,18H2,1H3,(H,19,20)
• InChIKey: NOEZCXXBPYBIQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-benzyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-benzyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-Amino-N-benzyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03422660
• PubChem SID: 160989917
• PubChem CID: 4508298

CALCULATED PROPERTIES

• Acid pKa: 15.806
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.411258
• LogD (pH = 7.4): 4.41126
• Log P: 4.41126
• Molar Refractivity: 87.5807 cm^3
• Polarizability: 32.702435 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false