3-{2-oxo-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 553789
• Molecular Formular: C16H22N2O3S2
• Molecular Mass: 354.48748
• Monoisotopic Mass: 354.10718457
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccs1)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H22N2O3S2/c19-16(11-14-4-10-23(20,21)13-14)18-6-2-5-17(7-8-18)12-15-3-1-9-22-15/h1,3-4,9-10,14H,2,5-8,11-13H2
• InChIKey: KUCBXGNAIPMEQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-{2-oxo-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 1-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-4-(2-thienylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.797073
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.95354414
• LogD (pH = 7.4): 0.107988454
• Log P: 0.1708105
• Molar Refractivity: 92.7001 cm^3
• Polarizability: 36.326077 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.56
• LOG S: -2.26
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4