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

• ChemBase ID: 26609
• Molecular Formular: C16H18N2OS
• Molecular Mass: 286.39192
• Monoisotopic Mass: 286.11398421
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCCC2)NCc1ccccc1
• InChI: InChI=1S/C16H18N2OS/c17-15-14(12-8-4-5-9-13(12)20-15)16(19)18-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,17H2,(H,18,19)
• InChIKey: ZYOUJZMRHKGFLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-benzyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-benzyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-Amino-N-benzyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide; 2-Amino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid benzylamide

Database IDs

• MDL Number: MFCD01572495
• PubChem SID: 160989916
• PubChem CID: 802301

CALCULATED PROPERTIES

• Acid pKa: 15.812491
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.1242394
• LogD (pH = 7.4): 4.124241
• Log P: 4.124241
• Molar Refractivity: 83.0321 cm^3
• Polarizability: 30.862198 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 3.968

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%