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

• ChemBase ID: 223694
• Molecular Formular: C19H20N4O3S
• Molecular Mass: 384.4521
• Monoisotopic Mass: 384.12561152
• SMILES: [C@]12(N(c3c(C(=O)N1CCCC)cccc3)C(=O)CC2)C(=O)Nc1nccs1
• Canonical SMILES: CCCCN1C(=O)c2ccccc2N2[C@]1(CCC2=O)C(=O)Nc1nccs1
• InChI: InChI=1S/C19H20N4O3S/c1-2-3-11-22-16(25)13-6-4-5-7-14(13)23-15(24)8-9-19(22,23)17(26)21-18-20-10-12-27-18/h4-7,10,12H,2-3,8-9,11H2,1H3,(H,20,21,26)/t19-/m1/s1
• InChIKey: YJAWQOGPAYBAMW-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279604
• PubChem CID: 49652420

CALCULATED PROPERTIES

• Acid pKa: 10.368962
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6435752
• LogD (pH = 7.4): 2.6431386
• Log P: 2.6435816
• Molar Refractivity: 101.858 cm^3
• Polarizability: 38.1282 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds