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

• ChemBase ID: 26567
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1c(N)sc2c1CCCC2
• InChI: InChI=1S/C16H18N2O2S/c1-20-11-8-6-10(7-9-11)18-16(19)14-12-4-2-3-5-13(12)21-15(14)17/h6-9H,2-5,17H2,1H3,(H,18,19)
• InChIKey: ZVCHKLYMJWMDHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-Amino-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide; 2-Amino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid (4-methoxy-phenyl)-amide

Database IDs

• CAS Number: 83822-33-7
• MDL Number: MFCD01176766
• PubChem SID: 160989874
• PubChem CID: 722858

CALCULATED PROPERTIES

• Acid pKa: 11.645269
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2596617
• LogD (pH = 7.4): 4.2596416
• Log P: 4.259665
• Molar Refractivity: 86.4411 cm^3
• Polarizability: 31.736982 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 3.771

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%