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

• ChemBase ID: 231395
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1c(N)sc2c1CCCC2
• InChI: InChI=1S/C13H20N2O2S/c1-17-8-4-7-15-13(16)11-9-5-2-3-6-10(9)18-12(11)14/h2-8,14H2,1H3,(H,15,16)
• InChIKey: RIQYQZLDADFFQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03980974
• PubChem SID: 164287305
• PubChem CID: 2363678

CALCULATED PROPERTIES

• Acid pKa: 15.842431
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4127512
• LogD (pH = 7.4): 2.412752
• Log P: 2.412752
• Molar Refractivity: 74.3284 cm^3
• Polarizability: 27.52813 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.373

Product Information

• Purity: 95%