(3aR)-4-ethyl-N-[3-(methylsulfanyl)phenyl]-1,5-dioxo-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazoline-3a-carboxamide

• ChemBase ID: 223470
• Molecular Formular: C21H21N3O3S
• Molecular Mass: 395.47474
• Monoisotopic Mass: 395.13036255
• SMILES: [C@]12(N(c3c(C(=O)N1CC)cccc3)C(=O)CC2)C(=O)Nc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)[C@]12CCC(=O)N2c2c(C(=O)N1CC)cccc2
• InChI: InChI=1S/C21H21N3O3S/c1-3-23-19(26)16-9-4-5-10-17(16)24-18(25)11-12-21(23,24)20(27)22-14-7-6-8-15(13-14)28-2/h4-10,13H,3,11-12H2,1-2H3,(H,22,27)/t21-/m1/s1
• InChIKey: CRVDTFHYWQPNPX-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR)-4-ethyl-N-[3-(methylsulfanyl)phenyl]-1,5-dioxo-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazoline-3a-carboxamide
• IUPAC Traditional name: (3aR)-4-ethyl-N-[3-(methylsulfanyl)phenyl]-1,5-dioxo-2H,3H-pyrrolo[1,2-a]quinazoline-3a-carboxamide

Database IDs

• PubChem SID: 164279380
• PubChem CID: 40800000

CALCULATED PROPERTIES

• Acid pKa: 12.43426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.961665
• LogD (pH = 7.4): 2.961661
• Log P: 2.961665
• Molar Refractivity: 110.8102 cm^3
• Polarizability: 41.47587 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds