8-thia-14-azapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione

• ChemBase ID: 88520
• Molecular Formular: C18H9NO2S
• Molecular Mass: 303.33456
• Monoisotopic Mass: 303.03539953
• SMILES: s1c2ccccc2c2c3c1ccc1c3c(cc2)c(=O)[nH]c1=O
• Canonical SMILES: O=c1[nH]c(=O)c2c3c1ccc1c3c(cc2)sc2c1cccc2
• InChI: InChI=1S/C18H9NO2S/c20-17-11-6-5-10-9-3-1-2-4-13(9)22-14-8-7-12(18(21)19-17)15(11)16(10)14/h1-8H,(H,19,20,21)
• InChIKey: OCOXAILSDCIMAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-thia-14-azapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione
• IUPAC Traditional name: 8-thia-14-azapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione
• Synonyms: 1H-Benzo[3,4]isothiochromeno[7,8,1-def]isoquinoline-1,3(2H)-dione; 1H-Thioxantheno[2,1,9-def]isoquinoline-1,3(2H)-dione; 2-Aza-6-thiabenzo[def]chrysene-1,3-dione

Database IDs

• CAS Number: 23852-30-4
• PubChem SID: 162075462
• PubChem CID: 21827968

CALCULATED PROPERTIES

• Acid pKa: 9.951076
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5456135
• LogD (pH = 7.4): 3.5444236
• Log P: 3.5456288
• Molar Refractivity: 87.5273 cm^3
• Polarizability: 34.94652 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant