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

• ChemBase ID: 223549
• Molecular Formular: C20H19N3O3S
• Molecular Mass: 381.44816
• Monoisotopic Mass: 381.11471248
• SMILES: C12(N(c3c(C(=O)N1C)cccc3)C(=O)CC2)C(=O)Nc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)C12CCC(=O)N2c2c(C(=O)N1C)cccc2
• InChI: InChI=1S/C20H19N3O3S/c1-22-18(25)15-8-3-4-9-16(15)23-17(24)10-11-20(22,23)19(26)21-13-6-5-7-14(12-13)27-2/h3-9,12H,10-11H2,1-2H3,(H,21,26)
• InChIKey: HTQVQEMUXYFMNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279459
• PubChem CID: 17505620

CALCULATED PROPERTIES

• Acid pKa: 12.434559
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.604857
• LogD (pH = 7.4): 2.6048532
• Log P: 2.604857
• Molar Refractivity: 106.0616 cm^3
• Polarizability: 39.63845 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds