N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-7-chloro-1-benzothiophene-2-carboxamide

• ChemBase ID: 227205
• Molecular Formular: C19H23ClN2OS
• Molecular Mass: 362.91672
• Monoisotopic Mass: 362.12196205
• SMILES: s1c(cc2c1c(Cl)ccc2)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cc2c(s1)c(Cl)ccc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H23ClN2OS/c20-15-7-3-5-13-11-17(24-18(13)15)19(23)21-12-14-6-4-10-22-9-2-1-8-16(14)22/h3,5,7,11,14,16H,1-2,4,6,8-10,12H2,(H,21,23)/t14-,16+/m0/s1
• InChIKey: ZBHRYYRXRLYTQJ-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-7-chloro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-7-chloro-1-benzothiophene-2-carboxamide

Database IDs

• PubChem SID: 164283115
• PubChem CID: 71754337

CALCULATED PROPERTIES

• Acid pKa: 14.333392
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7544741
• LogD (pH = 7.4): 2.1436553
• Log P: 4.099168
• Molar Refractivity: 99.9446 cm^3
• Polarizability: 39.713135 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