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

• ChemBase ID: 223347
• Molecular Formular: C17H16N4O3S
• Molecular Mass: 356.39894
• Monoisotopic Mass: 356.09431139
• SMILES: [C@]12(N(c3c(C(=O)N1CC)cccc3)C(=O)CC2)C(=O)Nc1nccs1
• Canonical SMILES: CCN1C(=O)c2ccccc2N2[C@]1(CCC2=O)C(=O)Nc1nccs1
• InChI: InChI=1S/C17H16N4O3S/c1-2-20-14(23)11-5-3-4-6-12(11)21-13(22)7-8-17(20,21)15(24)19-16-18-9-10-25-16/h3-6,9-10H,2,7-8H2,1H3,(H,18,19,24)/t17-/m1/s1
• InChIKey: ZUAUDZMGJCSQEF-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279257
• PubChem CID: 49652155

CALCULATED PROPERTIES

• Acid pKa: 10.368964
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6764841
• LogD (pH = 7.4): 1.6760477
• Log P: 1.6764907
• Molar Refractivity: 92.733 cm^3
• Polarizability: 34.470955 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