1,1-dioxo-N-[4-(thiophen-2-ylmethoxy)phenyl]-1λ6-thiomorpholine-4-carboxamide

• ChemBase ID: 719891
• Molecular Formular: C16H18N2O4S2
• Molecular Mass: 366.45512
• Monoisotopic Mass: 366.07079907
• SMILES: S1(=O)(=O)CCN(C(=O)Nc2ccc(OCc3sccc3)cc2)CC1
• Canonical SMILES: O=C(N1CCS(=O)(=O)CC1)Nc1ccc(cc1)OCc1cccs1
• InChI: InChI=1S/C16H18N2O4S2/c19-16(18-7-10-24(20,21)11-8-18)17-13-3-5-14(6-4-13)22-12-15-2-1-9-23-15/h1-6,9H,7-8,10-12H2,(H,17,19)
• InChIKey: JXHLNGZWQZOIEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-N-[4-(thiophen-2-ylmethoxy)phenyl]-1λ^6-thiomorpholine-4-carboxamide
• IUPAC Traditional name: 1,1-dioxo-N-[4-(thiophen-2-ylmethoxy)phenyl]-1λ^6-thiomorpholine-4-carboxamide
• Synonyms: N-[4-(2-thienylmethoxy)phenyl]thiomorpholine-4-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0016985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4648029
• LogD (pH = 7.4): 1.4648027
• Log P: 1.4648029
• Molar Refractivity: 92.9586 cm^3
• Polarizability: 36.151688 Å^3
• Polar Surface Area: 75.71 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: 0.7
• LOG S: -2.47
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4