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

• ChemBase ID: 26699
• Molecular Formular: C18H24N2O2S
• Molecular Mass: 332.46036
• Monoisotopic Mass: 332.15584902
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)NCc1occc1
• Canonical SMILES: O=C(c1c(N)sc2c1CCC(C2)C(C)(C)C)NCc1ccco1
• InChI: InChI=1S/C18H24N2O2S/c1-18(2,3)11-6-7-13-14(9-11)23-16(19)15(13)17(21)20-10-12-5-4-8-22-12/h4-5,8,11H,6-7,9-10,19H2,1-3H3,(H,20,21)
• InChIKey: DQGGBGSWOOCOBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422697
• PubChem SID: 160990006
• PubChem CID: 4508143

CALCULATED PROPERTIES

• Acid pKa: 15.5999975
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.5031385
• LogD (pH = 7.4): 4.5031414
• Log P: 4.5031414
• Molar Refractivity: 93.5963 cm^3
• Polarizability: 35.10967 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