ethyl 4-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}benzoate

• ChemBase ID: 224559
• Molecular Formular: C19H25N3O4S
• Molecular Mass: 391.4845
• Monoisotopic Mass: 391.1565773
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C19H25N3O4S/c1-2-26-18(24)12-7-9-13(10-8-12)20-16(23)6-4-3-5-15-17-14(11-27-15)21-19(25)22-17/h7-10,14-15,17H,2-6,11H2,1H3,(H,20,23)(H2,21,22,25)/t14-,15-,17-/m0/s1
• InChIKey: KHENEYZEEQJVHN-ZOBUZTSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}benzoate
• IUPAC Traditional name: ethyl 4-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}benzoate

Database IDs

• PubChem SID: 164280469
• PubChem CID: 52905088

CALCULATED PROPERTIES

• Acid pKa: 13.08128
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1140103
• LogD (pH = 7.4): 2.1140096
• Log P: 2.1140106
• Molar Refractivity: 105.1021 cm^3
• Polarizability: 40.196777 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds