10-[3-(morpholin-4-yl)propyl]-4-(3-nitrophenyl)-11-sulfanylidene-5-thia-1,10-diazatricyclo[6.3.0.0^{2,6}]undeca-2(6),3,7-trien-9-one

• ChemBase ID: 3179
• Molecular Formular: C21H20N4O4S2
• Molecular Mass: 456.5379
• Monoisotopic Mass: 456.09259714
• SMILES: c1cc(cc(c1)c1sc2c(c1)n1c(c2)c(=O)n(c1=S)CCCN1CCOCC1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1sc2c(c1)n1c(c2)c(=O)n(c1=S)CCCN1CCOCC1
• InChI: InChI=1S/C21H20N4O4S2/c26-20-17-13-19-16(12-18(31-19)14-3-1-4-15(11-14)25(27)28)24(17)21(30)23(20)6-2-5-22-7-9-29-10-8-22/h1,3-4,11-13H,2,5-10H2
• InChIKey: UXGUZFZBZPPZGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[3-(morpholin-4-yl)propyl]-4-(3-nitrophenyl)-11-sulfanylidene-5-thia-1,10-diazatricyclo[6.3.0.0^{2,6}]undeca-2(6),3,7-trien-9-one
• IUPAC Traditional name: 10-[3-(morpholin-4-yl)propyl]-4-(3-nitrophenyl)-11-sulfanylidene-5-thia-1,10-diazatricyclo[6.3.0.0^{2,6}]undeca-2(6),3,7-trien-9-one
• Synonyms: 6-[3-(4-Morpholinyl)Propyl]-2-(3-Nitrophenyl)-5-Thioxo-5,6,-Dihydro-7h-Thienol[2',3':4,5]Pyrrolo[1,2-C]Imidazol-7-One

Database IDs

• PubChem SID: 160966623; 46507367
• PubChem CID: 4470566

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2148175
• LogD (pH = 7.4): 3.2356918
• Log P: 3.2919226
• Molar Refractivity: 123.1289 cm^3
• Polarizability: 48.776524 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.08
• LOG S: -4.33
• Solubility (Water): 2.14e-02 g/l

DETAILS

DrugBank - DB03507

Drug information: experimental