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

• ChemBase ID: 26733
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)c1c(N)sc2c1CCCC2
• InChI: InChI=1S/C17H20N2O2S/c1-2-21-13-9-5-4-8-12(13)19-17(20)15-11-7-3-6-10-14(11)22-16(15)18/h4-5,8-9H,2-3,6-7,10,18H2,1H3,(H,19,20)
• InChIKey: IFDBDLGLZAQYLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01823779
• PubChem SID: 160990040
• PubChem CID: 724276

CALCULATED PROPERTIES

• Acid pKa: 10.9899
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.616469
• LogD (pH = 7.4): 4.616367
• Log P: 4.6164727
• Molar Refractivity: 91.1897 cm^3
• Polarizability: 33.576557 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false