8-chloro-13,14-dimethyl-15-thia-9,10,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one

• ChemBase ID: 251091
• Molecular Formular: C15H10ClN3OS
• Molecular Mass: 315.7774
• Monoisotopic Mass: 315.02331064
• SMILES: n12c(nc3c(c1=O)c(c(s3)C)C)c1c(c(n2)Cl)cccc1
• Canonical SMILES: Clc1nn2c(c3c1cccc3)nc1c(c2=O)c(C)c(s1)C
• InChI: InChI=1S/C15H10ClN3OS/c1-7-8(2)21-14-11(7)15(20)19-13(17-14)10-6-4-3-5-9(10)12(16)18-19/h3-6H,1-2H3
• InChIKey: VFFNLLXTKBUJGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-13,14-dimethyl-15-thia-9,10,17-triazatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one
• IUPAC Traditional name: 8-chloro-13,14-dimethyl-15-thia-9,10,17-triazatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2,4,6,8,12(16),13-heptaen-11-one
• Synonyms: 5-Chloro-8,9-dimethyl-10-thia-6,6a,11-triaza-cyclopenta[b]phenanthren-7-one

Database IDs

• MDL Number: MFCD02328854
• PubChem SID: 164307001
• PubChem CID: 703728

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3777475
• LogD (pH = 7.4): 4.377748
• Log P: 4.377748
• Molar Refractivity: 85.9954 cm^3
• Polarizability: 30.486689 Å^3
• Polar Surface Area: 45.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.941

Product Information

• Purity: 95%