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

• ChemBase ID: 26623
• Molecular Formular: C14H20N2O2S
• Molecular Mass: 280.3858
• Monoisotopic Mass: 280.12454889
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)N1CCOCC1
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)N1CCOCC1)N
• InChI: InChI=1S/C14H20N2O2S/c1-9-2-3-10-11(8-9)19-13(15)12(10)14(17)16-4-6-18-7-5-16/h9H,2-8,15H2,1H3
• InChIKey: MCKKDDMCGKBVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 590376-48-0
• MDL Number: MFCD00782335
• PubChem SID: 160989930
• PubChem CID: 4470335

CALCULATED PROPERTIES

• Acid pKa: 19.914867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6919625
• LogD (pH = 7.4): 2.6919625
• Log P: 2.6919625
• Molar Refractivity: 76.9393 cm^3
• Polarizability: 28.64428 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false