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

• ChemBase ID: 231417
• Molecular Formular: C14H20N2O2S
• Molecular Mass: 280.3858
• Monoisotopic Mass: 280.12454889
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1c(N)sc2c1CCCC2)NCC1CCCO1
• InChI: InChI=1S/C14H20N2O2S/c15-13-12(10-5-1-2-6-11(10)19-13)14(17)16-8-9-4-3-7-18-9/h9H,1-8,15H2,(H,16,17)
• InChIKey: OEAOOABYDFTFGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02301061
• PubChem SID: 164287327
• PubChem CID: 4464466

CALCULATED PROPERTIES

• Acid pKa: 15.80746
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8183563
• LogD (pH = 7.4): 2.8183568
• Log P: 2.8183568
• Molar Refractivity: 76.6742 cm^3
• Polarizability: 28.644228 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 2.641

Product Information

• Purity: 95%