6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

• ChemBase ID: 26736
• Molecular Formular: C17H26N2O2S
• Molecular Mass: 322.46554
• Monoisotopic Mass: 322.17149908
• SMILES: c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1c(N)sc2c1CCC(C2)C(C)(C)C)N1CCOCC1
• InChI: InChI=1S/C17H26N2O2S/c1-17(2,3)11-4-5-12-13(10-11)22-15(18)14(12)16(20)19-6-8-21-9-7-19/h11H,4-10,18H2,1-3H3
• InChIKey: JQLDWDHDHOKDNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• IUPAC Traditional name: 6-tert-butyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• Synonyms: 6-tert-Butyl-3-(morpholin-4-ylcarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-ylamine

Database IDs

• MDL Number: MFCD03945474
• PubChem SID: 160990043
• PubChem CID: 3273952

CALCULATED PROPERTIES

• Acid pKa: 19.907627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7235968
• LogD (pH = 7.4): 3.7235973
• Log P: 3.7235973
• Molar Refractivity: 90.564 cm^3
• Polarizability: 34.14624 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false