N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-6-bromo-1-benzothiophene-2-carboxamide

• ChemBase ID: 227018
• Molecular Formular: C19H23BrN2OS
• Molecular Mass: 407.36772
• Monoisotopic Mass: 406.07144637
• SMILES: c1(sc2c(c1)ccc(c2)Br)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Brc1ccc2c(c1)sc(c2)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H23BrN2OS/c20-15-7-6-13-10-18(24-17(13)11-15)19(23)21-12-14-4-3-9-22-8-2-1-5-16(14)22/h6-7,10-11,14,16H,1-5,8-9,12H2,(H,21,23)/t14-,16+/m0/s1
• InChIKey: WBBCPQFJUAHCHP-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-6-bromo-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-6-bromo-1-benzothiophene-2-carboxamide

Database IDs

• PubChem SID: 164282928
• PubChem CID: 71754159

CALCULATED PROPERTIES

• Acid pKa: 14.401607
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9192065
• LogD (pH = 7.4): 2.3084407
• Log P: 4.263876
• Molar Refractivity: 102.7626 cm^3
• Polarizability: 40.522495 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds