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

• ChemBase ID: 84270
• Molecular Formular: C9H7ClN2O2S
• Molecular Mass: 242.68208
• Monoisotopic Mass: 241.99167615
• SMILES: N1C(=O)c2c(cc(nc2SCCl)C)C1=O
• Canonical SMILES: ClCSc1nc(C)cc2c1C(=O)NC2=O
• InChI: InChI=1S/C9H7ClN2O2S/c1-4-2-5-6(8(14)12-7(5)13)9(11-4)15-3-10/h2H,3H2,1H3,(H,12,13,14)
• InChIKey: TZIZDDBOVPGNQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00207235
• PubChem SID: 162071386
• PubChem CID: 2781781

CALCULATED PROPERTIES

• Acid pKa: 7.7595997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1371574
• LogD (pH = 7.4): 0.98426443
• Log P: 1.1396424
• Molar Refractivity: 59.309 cm^3
• Polarizability: 21.871279 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true