6-(thiomorpholine-4-carbonyl)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 222724
• Molecular Formular: C16H17N3O2S
• Molecular Mass: 315.39008
• Monoisotopic Mass: 315.1041478
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)N1CCSCC1)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)nc1n(c2=O)CCC1)N1CCSCC1
• InChI: InChI=1S/C16H17N3O2S/c20-15(18-6-8-22-9-7-18)11-3-4-12-13(10-11)17-14-2-1-5-19(14)16(12)21/h3-4,10H,1-2,5-9H2
• InChIKey: HKNSNKCFTFJPIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(thiomorpholine-4-carbonyl)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 6-(thiomorpholine-4-carbonyl)-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164278634
• PubChem CID: 39378437

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8827423
• LogD (pH = 7.4): 0.88326406
• Log P: 0.88327074
• Molar Refractivity: 89.4138 cm^3
• Polarizability: 32.333538 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds