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

• ChemBase ID: 231393
• Molecular Formular: C13H20N2OS
• Molecular Mass: 252.3757
• Monoisotopic Mass: 252.12963427
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1c(N)sc2c1CCCC2
• InChI: InChI=1S/C13H20N2OS/c1-2-3-8-15-13(16)11-9-6-4-5-7-10(9)17-12(11)14/h2-8,14H2,1H3,(H,15,16)
• InChIKey: NSHUUZYIAYGREM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03980983
• PubChem SID: 164287303
• PubChem CID: 2363694

CALCULATED PROPERTIES

• Acid pKa: 15.843618
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7236662
• LogD (pH = 7.4): 3.7236667
• Log P: 3.723667
• Molar Refractivity: 72.2931 cm^3
• Polarizability: 26.807571 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.587

Product Information

• Purity: 95%