12-(thiophen-2-yl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

• ChemBase ID: 212131
• Molecular Formular: C22H16N2OS
• Molecular Mass: 356.44024
• Monoisotopic Mass: 356.09833414
• SMILES: N12C(c3c(C(C2)c2sccc2)c2c([nH]3)cccc2)c2c(C1=O)cccc2
• Canonical SMILES: O=C1c2ccccc2C2N1CC(c1cccs1)c1c2[nH]c2c1cccc2
• InChI: InChI=1S/C22H16N2OS/c25-22-14-7-2-1-6-13(14)21-20-19(15-8-3-4-9-17(15)23-20)16(12-24(21)22)18-10-5-11-26-18/h1-11,16,21,23H,12H2
• InChIKey: ROAFZKVQEMKIRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(thiophen-2-yl)-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
• IUPAC Traditional name: 12-(thiophen-2-yl)-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-9-one

Database IDs

• PubChem SID: 164268041
• PubChem CID: 4839846

CALCULATED PROPERTIES

• Acid pKa: 14.031341
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.277015
• LogD (pH = 7.4): 4.277015
• Log P: 4.2770157
• Molar Refractivity: 103.5525 cm^3
• Polarizability: 40.272095 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds