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

• ChemBase ID: 26730
• Molecular Formular: C15H22N2O2S
• Molecular Mass: 294.41238
• Monoisotopic Mass: 294.14019895
• SMILES: c1(c(sc2c1CCC(C2)CC)N)C(=O)N1CCOCC1
• Canonical SMILES: CCC1CCc2c(C1)sc(c2C(=O)N1CCOCC1)N
• InChI: InChI=1S/C15H22N2O2S/c1-2-10-3-4-11-12(9-10)20-14(16)13(11)15(18)17-5-7-19-8-6-17/h10H,2-9,16H2,1H3
• InChIKey: CIEKONWSZVVTGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 590351-57-8
• MDL Number: MFCD03945522
• PubChem SID: 160990037
• PubChem CID: 3277686

CALCULATED PROPERTIES

• Acid pKa: 19.912464
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.136531
• LogD (pH = 7.4): 3.136531
• Log P: 3.136531
• Molar Refractivity: 81.5403 cm^3
• Polarizability: 30.476944 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