9-(thiophen-2-yl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

• ChemBase ID: 216937
• Molecular Formular: C22H12N2OS
• Molecular Mass: 352.40848
• Monoisotopic Mass: 352.06703401
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)c(c1sccc1)cn4)cccc3
• Canonical SMILES: O=c1c2ccccc2c2c3n1c1ccccc1c3c(cn2)c1cccs1
• InChI: InChI=1S/C22H12N2OS/c25-22-14-7-2-1-6-13(14)20-21-19(15-8-3-4-9-17(15)24(21)22)16(12-23-20)18-10-5-11-26-18/h1-12H
• InChIKey: QEWYKFKXORAGKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(thiophen-2-yl)-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• IUPAC Traditional name: 9-(thiophen-2-yl)-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

Database IDs

• PubChem SID: 164272847
• PubChem CID: 8016441

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5310817
• LogD (pH = 7.4): 4.531396
• Log P: 4.5314
• Molar Refractivity: 101.9884 cm^3
• Polarizability: 44.11417 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds