4-chloro-6-methyl-2-(methylsulfanyl)-1H,2H,3H-pyrrolo[3,4-c]pyridine-1,3-dione

• ChemBase ID: 86413
• Molecular Formular: C9H7ClN2O2S
• Molecular Mass: 242.68208
• Monoisotopic Mass: 241.99167615
• SMILES: N1(C(=O)c2c(cc(nc2Cl)C)C1=O)SC
• Canonical SMILES: CSN1C(=O)c2c(C1=O)c(Cl)nc(c2)C
• InChI: InChI=1S/C9H7ClN2O2S/c1-4-3-5-6(7(10)11-4)9(14)12(15-2)8(5)13/h3H,1-2H3
• InChIKey: FWXJRCKSKDPYHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-2-(methylsulfanyl)-1H,2H,3H-pyrrolo[3,4-c]pyridine-1,3-dione
• IUPAC Traditional name: 4-chloro-6-methyl-2-(methylsulfanyl)pyrrolo[3,4-c]pyridine-1,3-dione
• Synonyms: 4-chloro-6-methyl-2-(methylthio)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1,3-dione

Database IDs

• CAS Number: 261363-80-8
• MDL Number: MFCD00207890
• PubChem SID: 162073529
• PubChem CID: 2798820

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3268899
• LogD (pH = 7.4): 1.32689
• Log P: 1.32689
• Molar Refractivity: 60.3891 cm^3
• Polarizability: 22.00055 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true