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

• ChemBase ID: 26700
• Molecular Formular: C16H20N2O2S
• Molecular Mass: 304.4072
• Monoisotopic Mass: 304.12454889
• SMILES: c1(c(sc2c1CCC(C2)CC)N)C(=O)NCc1occc1
• Canonical SMILES: CCC1CCc2c(C1)sc(c2C(=O)NCc1ccco1)N
• InChI: InChI=1S/C16H20N2O2S/c1-2-10-5-6-12-13(8-10)21-15(17)14(12)16(19)18-9-11-4-3-7-20-11/h3-4,7,10H,2,5-6,8-9,17H2,1H3,(H,18,19)
• InChIKey: MSBRUHMKCMWNNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422698
• PubChem SID: 160990007
• PubChem CID: 4470093

CALCULATED PROPERTIES

• Acid pKa: 15.601077
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9160724
• LogD (pH = 7.4): 3.9160752
• Log P: 3.9160752
• Molar Refractivity: 84.5726 cm^3
• Polarizability: 31.438848 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false