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

• ChemBase ID: 223487
• Molecular Formular: C19H17N3O3S
• Molecular Mass: 367.42158
• Monoisotopic Mass: 367.09906242
• SMILES: C12(N(c3c(C(=O)N1)cccc3)C(=O)CC2)C(=O)Nc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)C12CCC(=O)N2c2c(C(=O)N1)cccc2
• InChI: InChI=1S/C19H17N3O3S/c1-26-13-6-4-5-12(11-13)20-18(25)19-10-9-16(23)22(19)15-8-3-2-7-14(15)17(24)21-19/h2-8,11H,9-10H2,1H3,(H,20,25)(H,21,24)
• InChIKey: QHVNOKNCFCCMKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279397
• PubChem CID: 49652263

CALCULATED PROPERTIES

• Acid pKa: 12.43153
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.381181
• LogD (pH = 7.4): 2.3811772
• Log P: 2.381181
• Molar Refractivity: 101.1649 cm^3
• Polarizability: 37.80201 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds