5-acetyl-N-[(1R,2R)-2-(benzyloxy)cyclopentyl]thiophene-3-carboxamide

• ChemBase ID: 596596
• Molecular Formular: C19H21NO3S
• Molecular Mass: 343.43994
• Monoisotopic Mass: 343.12421454
• SMILES: c1(C(=O)N[C@H]2[C@H](OCc3ccccc3)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C19H21NO3S/c1-13(21)18-10-15(12-24-18)19(22)20-16-8-5-9-17(16)23-11-14-6-3-2-4-7-14/h2-4,6-7,10,12,16-17H,5,8-9,11H2,1H3,(H,20,22)/t16-,17-/m1/s1
• InChIKey: MLMQLMQKTYLBFM-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[(1R,2R)-2-(benzyloxy)cyclopentyl]thiophene-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[(1R,2R)-2-(benzyloxy)cyclopentyl]thiophene-3-carboxamide
• Synonyms: 5-acetyl-N-[(1R,2R)-2-(benzyloxy)cyclopentyl]thiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.210717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.165489
• LogD (pH = 7.4): 3.165489
• Log P: 3.165489
• Molar Refractivity: 94.4643 cm^3
• Polarizability: 36.18928 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -4.19
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6