(3aR)-N-[3-(methylsulfanyl)phenyl]-1,5-dioxo-4-propyl-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazoline-3a-carboxamide

• ChemBase ID: 223256
• Molecular Formular: C22H23N3O3S
• Molecular Mass: 409.50132
• Monoisotopic Mass: 409.14601261
• SMILES: [C@]12(N(c3c(C(=O)N1CCC)cccc3)C(=O)CC2)C(=O)Nc1cc(SC)ccc1
• Canonical SMILES: CCCN1C(=O)c2ccccc2N2[C@]1(CCC2=O)C(=O)Nc1cccc(c1)SC
• InChI: InChI=1S/C22H23N3O3S/c1-3-13-24-20(27)17-9-4-5-10-18(17)25-19(26)11-12-22(24,25)21(28)23-15-7-6-8-16(14-15)29-2/h4-10,14H,3,11-13H2,1-2H3,(H,23,28)/t22-/m1/s1
• InChIKey: AOZMUVIXTZRCJB-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR)-N-[3-(methylsulfanyl)phenyl]-1,5-dioxo-4-propyl-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazoline-3a-carboxamide
• IUPAC Traditional name: (3aR)-N-[3-(methylsulfanyl)phenyl]-1,5-dioxo-4-propyl-2H,3H-pyrrolo[1,2-a]quinazoline-3a-carboxamide

Database IDs

• PubChem SID: 164279166
• PubChem CID: 49652091

CALCULATED PROPERTIES

• Acid pKa: 12.434256
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4841874
• LogD (pH = 7.4): 3.4841835
• Log P: 3.4841874
• Molar Refractivity: 115.3342 cm^3
• Polarizability: 43.31403 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds