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

• ChemBase ID: 26698
• Molecular Formular: C15H18N2O2S
• Molecular Mass: 290.38062
• Monoisotopic Mass: 290.10889883
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)NCc1occc1
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)NCc1ccco1)N
• InChI: InChI=1S/C15H18N2O2S/c1-9-4-5-11-12(7-9)20-14(16)13(11)15(18)17-8-10-3-2-6-19-10/h2-3,6,9H,4-5,7-8,16H2,1H3,(H,17,18)
• InChIKey: JRKAOXFJRBMVPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422696
• PubChem SID: 160990005
• PubChem CID: 4508145

CALCULATED PROPERTIES

• Acid pKa: 15.601612
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4715037
• LogD (pH = 7.4): 3.4715066
• Log P: 3.4715066
• Molar Refractivity: 79.9716 cm^3
• Polarizability: 29.605253 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false