| CAS Number | 1807455-76-0 |
| Catalog Number | AG00AQF6(AGN-PC-0WP0W5) |
| Chemical Name | 4'-Desmorpholino 4'-[N-(5-chloro-2-carboxy-thienyl)N-(5-Carboxy-3-oxa-pentyl)]amino Rivaroxaban |
| IUPAC Name | 5-chloro-N-[[(5S)-3-[4-[(5-chlorothiophene-2-carbonyl)-[2-[2-(methylamino)-2-oxoethoxy]ethyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide |
| InChI | InChI=1S/C25H24Cl2N4O6S2/c1-28-22(32)14-36-11-10-30(24(34)19-7-9-21(27)39-19)15-2-4-16(5-3-15)31-13-17(37-25(31)35)12-29-23(33)18-6-8-20(26)38-18/h2-9,17H,10-14H2,1H3,(H,28,32)(H,29,33)/t17-/m0/s1 |
| InChI Key | CMEMJJHGXGOKPN-KRWDZBQOSA-N |
| MDL Number | MFCD31654723 |
| Molecular Formula | C25H24Cl2N4O6S2 |
| Molecular Weight | 611.5173 |
| SMILES | CNC(=O)COCCN(C(=O)c1ccc(Cl)s1)c2ccc(cc2)N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O |
| Synonyms | 1807455-76-0,
5-chloro-N-[[(5S)-3-[4-[(5-chlorothiophene-2-carbonyl)-[2-[2-(methylamino)-2-oxoethoxy]ethyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide,
5-Chloro-N-[4-[(5S)-5-[[[(5-chloro-2-thienyl)carbonyl]amino]methyl]-2-oxo-3-oxazolidinyl]phenyl]-N-[2-[2-(methylamino)-2-oxoethoxy]ethyl]-2-thiophenecarboxamide,
|
| Complexity | 897 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 610.051g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 39 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 611.509g/mol |
| Monoisotopic Mass | 610.051g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 174A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.7 |
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