(3S)-3-methyl-3-[2-(methylsulfanyl)ethyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 120261
• Molecular Formular: C13H16N2O2S
• Molecular Mass: 264.34334
• Monoisotopic Mass: 264.09324876
• SMILES: C1(=O)N[C@](C(=O)Nc2c1cccc2)(CCSC)C
• Canonical SMILES: CSCC[C@]1(C)NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C13H16N2O2S/c1-13(7-8-18-2)12(17)14-10-6-4-3-5-9(10)11(16)15-13/h3-6H,7-8H2,1-2H3,(H,14,17)(H,15,16)/t13-/m0/s1
• InChIKey: WPUZBXGSIRHVDG-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-methyl-3-[2-(methylsulfanyl)ethyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: (3S)-3-methyl-3-[2-(methylsulfanyl)ethyl]-1,4-dihydro-1,4-benzodiazepine-2,5-dione
• Synonyms: (S)-3-methyl-3-(2-(methylthio)ethyl)-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione

Database IDs

• PubChem SID: 162214614
• PubChem CID: 71307998

CALCULATED PROPERTIES

• Acid pKa: 11.938488
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2895598
• LogD (pH = 7.4): 2.2895482
• Log P: 2.28956
• Molar Refractivity: 74.6329 cm^3
• Polarizability: 27.747913 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true