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

• ChemBase ID: 26556
• Molecular Formular: C17H20N2OS
• Molecular Mass: 300.4185
• Monoisotopic Mass: 300.12963427
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)Nc1cc(ccc1)C
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)Nc1cccc(c1)C)N
• InChI: InChI=1S/C17H20N2OS/c1-10-4-3-5-12(8-10)19-17(20)15-13-7-6-11(2)9-14(13)21-16(15)18/h3-5,8,11H,6-7,9,18H2,1-2H3,(H,19,20)
• InChIKey: CFBPXYBBEPZISZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01176996
• PubChem SID: 160989863
• PubChem CID: 2860010

CALCULATED PROPERTIES

• Acid pKa: 12.113542
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.2177753
• LogD (pH = 7.4): 5.2177687
• Log P: 5.217777
• Molar Refractivity: 89.5677 cm^3
• Polarizability: 32.81323 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false