| CAS Number | 109164-46-7 |
| Catalog Number | AG019XJF(AGN-PC-0OZ8VD) |
| Chemical Name | 3-(5,6-Dimethyl-4-oxo-1h,4h-thieno[2,3-d]pyrimidin-2-yl)propanoic acid |
| IUPAC Name | 3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoic acid |
| InChI | InChI=1S/C11H12N2O3S/c1-5-6(2)17-11-9(5)10(16)12-7(13-11)3-4-8(14)15/h3-4H2,1-2H3,(H,14,15)(H,12,13,16) |
| InChI Key | CQXGWYASXFNDEZ-UHFFFAOYSA-N |
| MDL Number | MFCD13196184 |
| Molecular Formula | C11H12N2O3S |
| Molecular Weight | 252.2896 |
| SMILES | CC1=C(C)C2=C(NC(=NC2=O)CCC(O)=O)S1 |
| Synonyms | 3-{5,6-dimethyl-4-oxo-1H,4H-thieno[2,3-d]pyrimidin-2-yl}propanoic acid,
109164-46-7,
AC1Q2E1U,
CTK7J3105,
ZINC19767621,
AKOS005202077,
MCULE-6271559145,
NE31796,
EN300-55174,
Z839575586,
|
| Complexity | 383 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 252.057g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 252.288g/mol |
| Monoisotopic Mass | 252.057g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 107A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number