3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[3-(methylsulfanyl)phenyl]propanamide

• ChemBase ID: 222187
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)Nc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C19H19N3O3S/c1-26-13-6-4-5-12(11-13)20-17(23)10-9-16-19(25)21-15-8-3-2-7-14(15)18(24)22-16/h2-8,11,16H,9-10H2,1H3,(H,20,23)(H,21,25)(H,22,24)/t16-/m0/s1
• InChIKey: BFDPRRHCYKCKBD-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[3-(methylsulfanyl)phenyl]propanamide
• IUPAC Traditional name: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[3-(methylsulfanyl)phenyl]propanamide

Database IDs

• PubChem SID: 164278097
• PubChem CID: 39377756

CALCULATED PROPERTIES

• Acid pKa: 12.027107
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.914734
• LogD (pH = 7.4): 2.9147243
• Log P: 2.9147341
• Molar Refractivity: 104.6575 cm^3
• Polarizability: 38.52595 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds