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

• ChemBase ID: 26627
• Molecular Formular: C16H24N2OS
• Molecular Mass: 292.43956
• Monoisotopic Mass: 292.1609344
• SMILES: c1(c(sc2c1CCC(C2)CC)N)C(=O)N1CCCCC1
• Canonical SMILES: CCC1CCc2c(C1)sc(c2C(=O)N1CCCCC1)N
• InChI: InChI=1S/C16H24N2OS/c1-2-11-6-7-12-13(10-11)20-15(17)14(12)16(19)18-8-4-3-5-9-18/h11H,2-10,17H2,1H3
• InChIKey: UPLYFPWQAFJFEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422673
• PubChem SID: 160989934
• PubChem CID: 4636192

CALCULATED PROPERTIES

• Acid pKa: 19.92183
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2053957
• LogD (pH = 7.4): 4.2053976
• Log P: 4.2053976
• Molar Refractivity: 84.6078 cm^3
• Polarizability: 31.597324 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false