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

• ChemBase ID: 4656
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: c1c2O[C@@H](C)CN=C(N)c2sc1
• Canonical SMILES: C[C@H]1CN=C(c2c(O1)ccs2)N
• InChI: InChI=1S/C8H10N2OS/c1-5-4-10-8(9)7-6(11-5)2-3-12-7/h2-3,5H,4H2,1H3,(H2,9,10)/t5-/m0/s1
• InChIKey: TUOXPJFCQDMQOX-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 160968088; 99443474
• PubChem CID: 24894153

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0955043
• LogD (pH = 7.4): 1.036646
• Log P: 1.1176505
• Molar Refractivity: 48.0152 cm^3
• Polarizability: 18.1794 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.2
• LOG S: -2.59
• Solubility (Water): 4.65e-01 g/l

DETAILS

DrugBank - DB07003

Drug information: experimental