N-(2,3-dihydro-1H-inden-2-yl)-2-(2,2-dimethylpropanamido)-N,5-dimethylthiophene-3-carboxamide

• ChemBase ID: 684867
• Molecular Formular: C21H26N2O2S
• Molecular Mass: 370.50834
• Monoisotopic Mass: 370.17149908
• SMILES: c1(c(NC(=O)C(C)(C)C)sc(c1)C)C(=O)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1cc(sc1NC(=O)C(C)(C)C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H26N2O2S/c1-13-10-17(18(26-13)22-20(25)21(2,3)4)19(24)23(5)16-11-14-8-6-7-9-15(14)12-16/h6-10,16H,11-12H2,1-5H3,(H,22,25)
• InChIKey: KOYJRUSBUVERLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-2-(2,2-dimethylpropanamido)-N,5-dimethylthiophene-3-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-2-(2,2-dimethylpropanamido)-N,5-dimethylthiophene-3-carboxamide
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-2-[(2,2-dimethylpropanoyl)amino]-N,5-dimethylthiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.359648
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.663568
• LogD (pH = 7.4): 5.663121
• Log P: 5.6635737
• Molar Refractivity: 107.1646 cm^3
• Polarizability: 40.226505 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.6
• LOG S: -4.98
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4