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

• ChemBase ID: 223432
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: [C@]12(N(c3c(C(=O)N1CC)cccc3)C(=O)CC2)C(=O)Nc1nc(cs1)C
• Canonical SMILES: CCN1C(=O)c2ccccc2N2[C@]1(CCC2=O)C(=O)Nc1scc(n1)C
• InChI: InChI=1S/C18H18N4O3S/c1-3-21-15(24)12-6-4-5-7-13(12)22-14(23)8-9-18(21,22)16(25)20-17-19-11(2)10-26-17/h4-7,10H,3,8-9H2,1-2H3,(H,19,20,25)/t18-/m1/s1
• InChIKey: FFYRPXFITVLXRG-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279342
• PubChem CID: 49652222

CALCULATED PROPERTIES

• Acid pKa: 10.370105
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8078545
• LogD (pH = 7.4): 1.807419
• Log P: 1.8078609
• Molar Refractivity: 97.3245 cm^3
• Polarizability: 36.218594 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