N-(3-cyanothiophen-2-yl)-3-[(1,1-dioxo-1λ6-thiomorpholin-4-yl)methyl]benzamide

• ChemBase ID: 687450
• Molecular Formular: C17H17N3O3S2
• Molecular Mass: 375.46518
• Monoisotopic Mass: 375.07113342
• SMILES: S1(=O)(=O)CCN(CC1)Cc1cc(C(=O)Nc2c(C#N)ccs2)ccc1
• Canonical SMILES: N#Cc1ccsc1NC(=O)c1cccc(c1)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H17N3O3S2/c18-11-15-4-7-24-17(15)19-16(21)14-3-1-2-13(10-14)12-20-5-8-25(22,23)9-6-20/h1-4,7,10H,5-6,8-9,12H2,(H,19,21)
• InChIKey: MRMUMJAUMDSTJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyanothiophen-2-yl)-3-[(1,1-dioxo-1λ^6-thiomorpholin-4-yl)methyl]benzamide
• IUPAC Traditional name: N-(3-cyanothiophen-2-yl)-3-[(1,1-dioxo-1λ^6-thiomorpholin-4-yl)methyl]benzamide
• Synonyms: N-(3-cyano-2-thienyl)-3-[(1,1-dioxidothiomorpholin-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.195546
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.468996
• LogD (pH = 7.4): 1.4693469
• Log P: 1.4694183
• Molar Refractivity: 97.7233 cm^3
• Polarizability: 37.659103 Å^3
• Polar Surface Area: 90.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.5
• LOG S: -2.63
• Polar Surface Area: 90.27 Å^2
• Rotatable Bonds: 4