1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl N-(1,1-dioxo-1λ6-thiolan-3-yl)carbamate

• ChemBase ID: 188937
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: C12=Nc3c(CN1CCC2OC(=O)NC1CS(=O)(=O)CC1)cccc3
• Canonical SMILES: O=C(OC1CCN2C1=Nc1ccccc1C2)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H19N3O4S/c20-16(17-12-6-8-24(21,22)10-12)23-14-5-7-19-9-11-3-1-2-4-13(11)18-15(14)19/h1-4,12,14H,5-10H2,(H,17,20)
• InChIKey: ZCDCWVWJHPGSKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl N-(1,1-dioxo-1λ^6-thiolan-3-yl)carbamate
• IUPAC Traditional name: 1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-3-yl N-(1,1-dioxo-1λ^6-thiolan-3-yl)carbamate

Database IDs

• PubChem SID: 164244847
• PubChem CID: 3509269

CALCULATED PROPERTIES

• Acid pKa: 13.744959
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.668538
• LogD (pH = 7.4): -0.4307946
• Log P: -0.22606774
• Molar Refractivity: 89.5773 cm^3
• Polarizability: 34.55078 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds