(2S)-4-(1,1-dioxo-1λ6-thiolan-3-yl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 193888
• Molecular Formular: C18H19N3O4S
• Molecular Mass: 373.42616
• Monoisotopic Mass: 373.1096271
• SMILES: [C@]12(N(C(=O)N(C1=O)C1CS(=O)(=O)CC1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: O=C1N(C2CCS(=O)(=O)C2)C(=O)[C@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C18H19N3O4S/c1-18-15-13(12-4-2-3-5-14(12)19-15)6-8-20(18)17(23)21(16(18)22)11-7-9-26(24,25)10-11/h2-5,11,19H,6-10H2,1H3/t11?,18-/m0/s1
• InChIKey: VKJLHLPVZYUVCS-MCEAHNFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-4-(1,1-dioxo-1λ^6-thiolan-3-yl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164249798
• PubChem CID: 16398200

CALCULATED PROPERTIES

• Acid pKa: 15.004284
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2050622
• LogD (pH = 7.4): 0.20506218
• Log P: 0.2050622
• Molar Refractivity: 94.7353 cm^3
• Polarizability: 38.36927 Å^3
• Polar Surface Area: 90.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds