9-oxo-N-(1,3-thiazol-2-yl)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide

• ChemBase ID: 222090
• Molecular Formular: C15H12N4O2S
• Molecular Mass: 312.34638
• Monoisotopic Mass: 312.06809664
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)Nc1nccs1)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)nc1n(c2=O)CCC1)Nc1nccs1
• InChI: InChI=1S/C15H12N4O2S/c20-13(18-15-16-5-7-22-15)9-3-4-10-11(8-9)17-12-2-1-6-19(12)14(10)21/h3-5,7-8H,1-2,6H2,(H,16,18,20)
• InChIKey: VNNHRRWTMNFUDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-oxo-N-(1,3-thiazol-2-yl)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide
• IUPAC Traditional name: 9-oxo-N-(1,3-thiazol-2-yl)-1H,2H,3H-pyrrolo[2,1-b]quinazoline-6-carboxamide

Database IDs

• PubChem SID: 164278000
• PubChem CID: 8762657

CALCULATED PROPERTIES

• Acid pKa: 9.106279
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6584915
• LogD (pH = 7.4): 1.6510088
• Log P: 1.6590471
• Molar Refractivity: 85.3971 cm^3
• Polarizability: 30.247587 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds