(3S)-3-propyl-2H,3H,4H,5H-thieno[2,3-f][1,4]oxazepin-5-imine

• ChemBase ID: 4654
• Molecular Formular: C10H14N2OS
• Molecular Mass: 210.29596
• Monoisotopic Mass: 210.08268408
• SMILES: [C@@H]1(COc2c(C(=N)N1)scc2)CCC
• Canonical SMILES: CCC[C@H]1COc2c(C(=N)N1)scc2
• InChI: InChI=1S/C10H14N2OS/c1-2-3-7-6-13-8-4-5-14-9(8)10(11)12-7/h4-5,7H,2-3,6H2,1H3,(H2,11,12)/t7-/m0/s1
• InChIKey: JIIBOYBTIWHZFJ-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-propyl-2H,3H,4H,5H-thieno[2,3-f][1,4]oxazepin-5-imine
• IUPAC Traditional name: (3S)-3-propyl-2H,3H,4H-thieno[2,3-f][1,4]oxazepin-5-imine
• Synonyms: (3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine

Database IDs

• PubChem SID: 99443472; 160968086
• PubChem CID: 24941263

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.35177144
• LogD (pH = 7.4): 1.8411889
• Log P: 2.138675
• Molar Refractivity: 67.433 cm^3
• Polarizability: 21.845291 Å^3
• Polar Surface Area: 45.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.23
• LOG S: -3.55
• Solubility (Water): 5.90e-02 g/l

DETAILS

DrugBank - DB07001

Drug information: experimental