N-[(3-methylthiophen-2-yl)methyl]-1,1-dioxo-N-(pyridin-2-ylmethyl)-1λ6-thiolane-3-carboxamide

• ChemBase ID: 570400
• Molecular Formular: C17H20N2O3S2
• Molecular Mass: 364.4823
• Monoisotopic Mass: 364.09153451
• SMILES: S1(=O)(=O)CC(C(=O)N(Cc2c(ccs2)C)Cc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)C1)N(Cc1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C17H20N2O3S2/c1-13-5-8-23-16(13)11-19(10-15-4-2-3-7-18-15)17(20)14-6-9-24(21,22)12-14/h2-5,7-8,14H,6,9-12H2,1H3
• InChIKey: OVVVBHIEKYSRFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methylthiophen-2-yl)methyl]-1,1-dioxo-N-(pyridin-2-ylmethyl)-1λ^6-thiolane-3-carboxamide
• IUPAC Traditional name: N-[(3-methylthiophen-2-yl)methyl]-1,1-dioxo-N-(pyridin-2-ylmethyl)-1λ^6-thiolane-3-carboxamide
• Synonyms: N-[(3-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)tetrahydrothiophene-3-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1496426
• LogD (pH = 7.4): 1.1670867
• Log P: 1.167314
• Molar Refractivity: 94.0867 cm^3
• Polarizability: 37.015907 Å^3
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.29
• LOG S: -2.12
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 5