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

• ChemBase ID: 223686
• Molecular Formular: C16H14N4O3S
• Molecular Mass: 342.37236
• Monoisotopic Mass: 342.07866133
• SMILES: [C@]12(N(c3c(C(=O)N1C)cccc3)C(=O)CC2)C(=O)Nc1nccs1
• Canonical SMILES: O=C1c2ccccc2N2[C@](N1C)(CCC2=O)C(=O)Nc1nccs1
• InChI: InChI=1S/C16H14N4O3S/c1-19-13(22)10-4-2-3-5-11(10)20-12(21)6-7-16(19,20)14(23)18-15-17-8-9-24-15/h2-5,8-9H,6-7H2,1H3,(H,17,18,23)/t16-/m1/s1
• InChIKey: MYTRWVRQNUGLMY-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279596
• PubChem CID: 49652413

CALCULATED PROPERTIES

• Acid pKa: 10.369056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3196762
• LogD (pH = 7.4): 1.3192399
• Log P: 1.3196827
• Molar Refractivity: 87.9844 cm^3
• Polarizability: 32.644844 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds