N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 787761
• Molecular Formular: C11H14N2O3S2
• Molecular Mass: 286.37046
• Monoisotopic Mass: 286.04458432
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(NC1C=CS(=O)(=O)C1)CCc1scnc1C
• InChI: InChI=1S/C11H14N2O3S2/c1-8-10(17-7-12-8)2-3-11(14)13-9-4-5-18(15,16)6-9/h4-5,7,9H,2-3,6H2,1H3,(H,13,14)
• InChIKey: FJQKVUWTLOJOJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.258582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5091864
• LogD (pH = 7.4): -0.5088578
• Log P: -0.508853
• Molar Refractivity: 68.8846 cm^3
• Polarizability: 27.277412 Å^3
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.09
• LOG S: -1.67
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 4