2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]-N-[3-(methylsulfanyl)phenyl]acetamide

• ChemBase ID: 226216
• Molecular Formular: C21H21N3O3S
• Molecular Mass: 395.47474
• Monoisotopic Mass: 395.13036255
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C21H21N3O3S/c1-28-15-7-4-6-14(12-15)22-19(25)13-24-17-9-3-2-8-16(17)20(26)23-11-5-10-18(23)21(24)27/h2-4,6-9,12,18H,5,10-11,13H2,1H3,(H,22,25)/t18-/m0/s1
• InChIKey: UAPLTNULDCGMBK-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-[3-(methylsulfanyl)phenyl]acetamide
• IUPAC Traditional name: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-[3-(methylsulfanyl)phenyl]acetamide

Database IDs

• PubChem SID: 164282126
• PubChem CID: 71692180

CALCULATED PROPERTIES

• Acid pKa: 12.235542
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2325995
• LogD (pH = 7.4): 2.2325935
• Log P: 2.2325997
• Molar Refractivity: 110.7567 cm^3
• Polarizability: 41.47699 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds