(3aR)-4-(2-methylpropyl)-1,5-dioxo-N-(1,3-thiazol-2-yl)-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazoline-3a-carboxamide

• ChemBase ID: 223640
• Molecular Formular: C19H20N4O3S
• Molecular Mass: 384.4521
• Monoisotopic Mass: 384.12561152
• SMILES: [C@]12(N(c3c(C(=O)N1CC(C)C)cccc3)C(=O)CC2)C(=O)Nc1nccs1
• Canonical SMILES: CC(CN1C(=O)c2ccccc2N2[C@]1(CCC2=O)C(=O)Nc1nccs1)C
• InChI: InChI=1S/C19H20N4O3S/c1-12(2)11-22-16(25)13-5-3-4-6-14(13)23-15(24)7-8-19(22,23)17(26)21-18-20-9-10-27-18/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,20,21,26)/t19-/m1/s1
• InChIKey: UASQOJZIOWNZJK-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279550
• PubChem CID: 49652381

CALCULATED PROPERTIES

• Acid pKa: 10.368961
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5639791
• LogD (pH = 7.4): 2.5635428
• Log P: 2.5639858
• Molar Refractivity: 101.7286 cm^3
• Polarizability: 38.128197 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds