methyl 5-[(3aR,4R,6aS)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoate

• ChemBase ID: 192150
• Molecular Formular: C11H18N2O3S
• Molecular Mass: 258.33722
• Monoisotopic Mass: 258.10381345
• SMILES: C1(=O)N[C@@H]2[C@H](N1)CS[C@@H]2CCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCC[C@H]1SC[C@@H]2[C@H]1NC(=O)N2
• InChI: InChI=1S/C11H18N2O3S/c1-16-9(14)5-3-2-4-8-10-7(6-17-8)12-11(15)13-10/h7-8,10H,2-6H2,1H3,(H2,12,13,15)/t7-,8-,10-/m1/s1
• InChIKey: BHEWJAXNLVWPSC-NQMVMOMDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(3aR,4R,6aS)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoate
• IUPAC Traditional name: methyl 5-[(3aR,4R,6aS)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanoate

Database IDs

• PubChem SID: 164248060
• PubChem CID: 7081668

CALCULATED PROPERTIES

• Acid pKa: 13.403976
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.46531767
• LogD (pH = 7.4): 0.4653173
• Log P: 0.4653177
• Molar Refractivity: 64.82 cm^3
• Polarizability: 25.773636 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds