16,17-dimethoxy-3-thia-1,11-diazapentacyclo[10.7.0.02,9.04,8.013,18]nonadeca-2(9),4(8),13,15,17-pentaene-10,19-dione

• ChemBase ID: 186124
• Molecular Formular: C18H16N2O4S
• Molecular Mass: 356.39564
• Monoisotopic Mass: 356.083078
• SMILES: N12c3c(C(=O)NC1c1c(C2=O)c(c(cc1)OC)OC)c1c(s3)CCC1
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)N1C2NC(=O)c2c1sc1c2CCC1
• InChI: InChI=1S/C18H16N2O4S/c1-23-10-7-6-9-12(14(10)24-2)17(22)20-15(9)19-16(21)13-8-4-3-5-11(8)25-18(13)20/h6-7,15H,3-5H2,1-2H3,(H,19,21)
• InChIKey: NXKUBQYRHVGHNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-3-thia-1,11-diazapentacyclo[10.7.0.0^2,^9.0^4,^8.0^1^3,^1^8]nonadeca-2(9),4(8),13,15,17-pentaene-10,19-dione
• IUPAC Traditional name: 16,17-dimethoxy-3-thia-1,11-diazapentacyclo[10.7.0.0^2,^9.0^4,^8.0^1^3,^1^8]nonadeca-2(9),4(8),13,15,17-pentaene-10,19-dione

Database IDs

• PubChem SID: 164242034
• PubChem CID: 3807819

CALCULATED PROPERTIES

• Acid pKa: 10.191757
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.680306
• LogD (pH = 7.4): 2.679693
• Log P: 2.6803138
• Molar Refractivity: 92.0171 cm^3
• Polarizability: 34.585415 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds