5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(2-oxo-2H-chromen-6-yl)pentanamide

• ChemBase ID: 224783
• Molecular Formular: C19H21N3O4S
• Molecular Mass: 387.45274
• Monoisotopic Mass: 387.12527717
• SMILES: C1(=O)N[C@H]2[C@@H](N1)CS[C@H]2CCCCC(=O)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)ccc(=O)o2)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C19H21N3O4S/c23-16(20-12-6-7-14-11(9-12)5-8-17(24)26-14)4-2-1-3-15-18-13(10-27-15)21-19(25)22-18/h5-9,13,15,18H,1-4,10H2,(H,20,23)(H2,21,22,25)/t13-,15-,18-/m0/s1
• InChIKey: QUTINCMGJSHKMN-YEWWUXTCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(2-oxo-2H-chromen-6-yl)pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(2-oxochromen-6-yl)pentanamide

Database IDs

• PubChem SID: 164280693
• PubChem CID: 52905314

CALCULATED PROPERTIES

• Acid pKa: 13.333124
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5638393
• LogD (pH = 7.4): 1.5638388
• Log P: 1.5638393
• Molar Refractivity: 103.8188 cm^3
• Polarizability: 39.308826 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds