| CAS Number | 912288-64-3 |
| Catalog Number | AG00GUBQ |
| Chemical Name | YHO-13351 (free base) |
| IUPAC Name | [1-[5-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]thiophen-2-yl]piperidin-4-yl] 2-(diethylamino)acetate |
| InChI | InChI=1S/C26H33N3O4S/c1-5-28(6-2)18-26(30)33-21-11-13-29(14-12-21)25-10-8-22(34-25)15-20(17-27)19-7-9-23(31-3)24(16-19)32-4/h7-10,15-16,21H,5-6,11-14,18H2,1-4H3/b20-15+ |
| InChI Key | STLNUMIUXISGQQ-HMMYKYKNSA-N |
| MDL Number | MFCD29917848 |
| Molecular Formula | C26H33N3O4S |
| Molecular Weight | 483.6229 |
| SMILES | C(#N)/C(/C1=CC=C(OC)C(OC)=C1)=CC1SC(N2CCC(OC(CN(CC)CC)=O)CC2)=CC=1 |
| Synonyms | YHO-13351 (free base),
YHO-13351 free base,
912288-64-3,
SCHEMBL1956827,
STLNUMIUXISGQQ-HMMYKYKNSA-N,
HY-12758A,
AKOS030260394,
ZINC117637907,
CS-5438,
1-[5-[(Z)-2-cyano-2-(3,4-dimethoxy-phenyl)-vinyl]-thiophen-2-yl]-piperidin-4-yl diethylamino-acetate,
CID11964785,
CID 11964785,
|
| Complexity | 727 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 483.219g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 483.627g/mol |
| Monoisotopic Mass | 483.219g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 103A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number