5-bromo-N-(1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboxamide

• ChemBase ID: 285663
• Molecular Formular: C14H13BrN2OS
• Molecular Mass: 337.23482
• Monoisotopic Mass: 335.99319605
• SMILES: c1(sc(cc1)Br)C(=O)Nc1cc2c(NCCC2)cc1
• Canonical SMILES: Brc1ccc(s1)C(=O)Nc1ccc2c(c1)CCCN2
• InChI: InChI=1S/C14H13BrN2OS/c15-13-6-5-12(19-13)14(18)17-10-3-4-11-9(8-10)2-1-7-16-11/h3-6,8,16H,1-2,7H2,(H,17,18)
• InChIKey: FHBRCFYLWUIGMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-bromo-N-(1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboxamide
• Synonyms: 5-bromo-N-(1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboxamide

Database IDs

• MDL Number: MFCD18557427
• PubChem SID: 180671194
• PubChem CID: 63282576

CALCULATED PROPERTIES

• Acid pKa: 11.6816025
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7827275
• LogD (pH = 7.4): 3.8687575
• Log P: 3.8699958
• Molar Refractivity: 83.3685 cm^3
• Polarizability: 30.324018 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.506

Product Information

• Purity: 95%