5-amino-2-{4-[(4-aminophenyl)sulfanyl]phenyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 5600
• Molecular Formular: C20H15N3O2S
• Molecular Mass: 361.417
• Monoisotopic Mass: 361.08849774
• SMILES: O=C1c2cc(N)ccc2C(=O)N1c1ccc(cc1)Sc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Sc1ccc(cc1)N1C(=O)c2c(C1=O)cc(cc2)N
• InChI: InChI=1S/C20H15N3O2S/c21-12-1-6-15(7-2-12)26-16-8-4-14(5-9-16)23-19(24)17-10-3-13(22)11-18(17)20(23)25/h1-11H,21-22H2
• InChIKey: FQQVTDIBUYSVHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-{4-[(4-aminophenyl)sulfanyl]phenyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 5-amino-2-{4-[(4-aminophenyl)sulfanyl]phenyl}isoindole-1,3-dione
• Synonyms: 5-AMINO-2-{4-[(4-AMINOPHENYL)SULFANYL]PHENYL}-1H-ISOINDOLE-1,3(2H)-DIONE

Database IDs

• PubChem SID: 99444442; 160969028
• PubChem CID: 1202104

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0968094
• LogD (pH = 7.4): 3.1058388
• Log P: 3.1059551
• Molar Refractivity: 106.074 cm^3
• Polarizability: 38.993546 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.12
• LOG S: -4.95
• Solubility (Water): 4.08e-03 g/l

DETAILS

DrugBank - DB07971

Drug information: experimental