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

• ChemBase ID: 223626
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: [C@]12(N(c3c(C(=O)N1C(C)C)cccc3)C(=O)CC2)C(=O)Nc1nccs1
• Canonical SMILES: CC(N1C(=O)c2ccccc2N2[C@]1(CCC2=O)C(=O)Nc1nccs1)C
• InChI: InChI=1S/C18H18N4O3S/c1-11(2)21-15(24)12-5-3-4-6-13(12)22-14(23)7-8-18(21,22)16(25)20-17-19-9-10-26-17/h3-6,9-11H,7-8H2,1-2H3,(H,19,20,25)/t18-/m1/s1
• InChIKey: KZWKYXLDADOEHV-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279536
• PubChem CID: 49652370

CALCULATED PROPERTIES

• Acid pKa: 10.368872
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.093059
• LogD (pH = 7.4): 2.0926225
• Log P: 2.0930657
• Molar Refractivity: 97.1518 cm^3
• Polarizability: 36.29879 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds