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

• ChemBase ID: 225877
• Molecular Formular: C22H23N3O3S
• Molecular Mass: 409.50132
• Monoisotopic Mass: 409.14601261
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)NCCSc1ccccc1
• Canonical SMILES: O=C(CN1c2ccccc2C(=O)N2[C@H](C1=O)CCC2)NCCSc1ccccc1
• InChI: InChI=1S/C22H23N3O3S/c26-20(23-12-14-29-16-7-2-1-3-8-16)15-25-18-10-5-4-9-17(18)21(27)24-13-6-11-19(24)22(25)28/h1-5,7-10,19H,6,11-15H2,(H,23,26)/t19-/m0/s1
• InChIKey: HINMWPWVCCQZDH-IBGZPJMESA-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-[2-(phenylsulfanyl)ethyl]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-[2-(phenylsulfanyl)ethyl]acetamide

Database IDs

• PubChem SID: 164281787
• PubChem CID: 71691890

CALCULATED PROPERTIES

• Acid pKa: 14.535737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7570666
• LogD (pH = 7.4): 1.7570667
• Log P: 1.7570668
• Molar Refractivity: 113.4905 cm^3
• Polarizability: 43.328594 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds