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

• ChemBase ID: 237758
• Molecular Formular: C15H22N2O2S
• Molecular Mass: 294.41238
• Monoisotopic Mass: 294.14019895
• SMILES: c1(c(sc2c1CCC(C2)(C)C)N)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1c(N)sc2c1CCC(C2)(C)C)N1CCOCC1
• InChI: InChI=1S/C15H22N2O2S/c1-15(2)4-3-10-11(9-15)20-13(16)12(10)14(18)17-5-7-19-8-6-17/h3-9,16H2,1-2H3
• InChIKey: GHXPPTQBXRZXJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• IUPAC Traditional name: 6,6-dimethyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-1-benzothiophen-2-amine
• Synonyms: 6,6-dimethyl-3-[(morpholin-4-yl)carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

Database IDs

• MDL Number: MFCD22375256
• PubChem SID: 164293668
• PubChem CID: 64417862

CALCULATED PROPERTIES

• Acid pKa: 19.889986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.992009
• LogD (pH = 7.4): 2.9920096
• Log P: 2.9920096
• Molar Refractivity: 81.4144 cm^3
• Polarizability: 30.476934 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 2.458

Product Information

• Purity: 95%