5-chloro-N-({3-[4-(3-hydroxy-5-oxomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide

• ChemBase ID: 171286
• Molecular Formular: C19H18ClN3O6S
• Molecular Mass: 451.88072
• Monoisotopic Mass: 451.06048399
• SMILES: c1c(ccc(c1)N1C(=O)COCC1O)N1C(=O)OC(C1)CNC(=O)c1ccc(s1)Cl
• Canonical SMILES: O=C1OC(CN1c1ccc(cc1)N1C(O)COCC1=O)CNC(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C19H18ClN3O6S/c20-15-6-5-14(30-15)18(26)21-7-13-8-22(19(27)29-13)11-1-3-12(4-2-11)23-16(24)9-28-10-17(23)25/h1-6,13,16,24H,7-10H2,(H,21,26)
• InChIKey: DZZZOMQJUMULNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-({3-[4-(3-hydroxy-5-oxomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-chloro-N-({3-[4-(3-hydroxy-5-oxomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide
• Synonyms: 3-Hydroxy Rivaroxaban(Mixture of 4 Diastereomers)

Database IDs

• CAS Number: 1159977-46-4
• PubChem SID: 164227196
• PubChem CID: 46781898

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.557583
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5334207
• LogD (pH = 7.4): 1.5334178
• Log P: 1.5334208
• Molar Refractivity: 105.7736 cm^3
• Polarizability: 41.290646 Å^3
• Polar Surface Area: 108.41 Å^2

DETAILS

Toronto Research Chemicals - H953400

Rivaroxaban derivative.