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

• ChemBase ID: 114642
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1c(N)sc2c1CCCC2
• InChI: InChI=1S/C12H18N2O2S/c1-16-7-6-14-12(15)10-8-4-2-3-5-9(8)17-11(10)13/h2-7,13H2,1H3,(H,14,15)
• InChIKey: KSKNLWPBILDIAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-Amino-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene- 3-carboxamide; 2-amino-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03268112
• PubChem SID: 162100222
• PubChem CID: 1622478

CALCULATED PROPERTIES

• Acid pKa: 15.811512
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.352792
• LogD (pH = 7.4): 2.3527923
• Log P: 2.3527923
• Molar Refractivity: 69.463 cm^3
• Polarizability: 25.696957 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Partition Coefficient: 1.003
• Hydrophobicity(logP): 2.062

Product Information

• Purity: 95%; 95+%