N-cyclopropyl-2-sulfanylquinoline-4-carboxamide

• ChemBase ID: 251812
• Molecular Formular: C13H12N2OS
• Molecular Mass: 244.31218
• Monoisotopic Mass: 244.06703401
• SMILES: C(=O)(c1c2c(nc(c1)S)cccc2)NC1CC1
• Canonical SMILES: Sc1nc2ccccc2c(c1)C(=O)NC1CC1
• InChI: InChI=1S/C13H12N2OS/c16-13(14-8-5-6-8)10-7-12(17)15-11-4-2-1-3-9(10)11/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)
• InChIKey: COBBOATVYIUJJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-sulfanylquinoline-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-2-sulfanylquinoline-4-carboxamide
• Synonyms: N-cyclopropyl-2-thioxo-1,2-dihydroquinoline-4-carboxamide

Database IDs

• MDL Number: MFCD07838472
• PubChem SID: 164307722
• PubChem CID: 7131895

CALCULATED PROPERTIES

• Acid pKa: 7.9200726
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3568344
• LogD (pH = 7.4): 2.24874
• Log P: 2.3584461
• Molar Refractivity: 69.4889 cm^3
• Polarizability: 27.640966 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 301 - 303°C
• Hydrophobicity(logP): 0.325

Product Information

• Purity: 95%