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

• ChemBase ID: 26615
• Molecular Formular: C17H20N2OS
• Molecular Mass: 300.4185
• Monoisotopic Mass: 300.12963427
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1c(N)sc2c1CCCC2
• InChI: InChI=1S/C17H20N2OS/c1-11-6-8-12(9-7-11)10-19-17(20)15-13-4-2-3-5-14(13)21-16(15)18/h6-9H,2-5,10,18H2,1H3,(H,19,20)
• InChIKey: LPPWQTQSYLINKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422665
• PubChem SID: 160989922
• PubChem CID: 17379206

CALCULATED PROPERTIES

• Acid pKa: 15.828556
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.6376605
• LogD (pH = 7.4): 4.6376624
• Log P: 4.6376624
• Molar Refractivity: 88.0733 cm^3
• Polarizability: 32.625484 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