| CAS Number | 1883602-21-8 |
| Catalog Number | AG01EO52(AGN-PC-3H4673) |
| Chemical Name | TES-1025 |
| IUPAC Name | 2-[3-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetic acid |
| InChI | InChI=1S/C18H13N3O3S2/c19-9-13-16(14-5-2-6-25-14)20-18(21-17(13)24)26-10-12-4-1-3-11(7-12)8-15(22)23/h1-7H,8,10H2,(H,22,23)(H,20,21,24) |
| InChI Key | RJQYGCGMQYVVIB-UHFFFAOYSA-N |
| MDL Number | MFCD31657384 |
| Molecular Formula | C18H13N3O3S2 |
| Molecular Weight | 383.4441 |
| SMILES | C(#N)C1=C(N=C(NC1=O)SCC=1C=C(C=CC1)CC(=O)O)C=1SC=CC1 |
| Synonyms | TES-1025,
1883602-21-8,
CHEMBL4071212,
SCHEMBL17548496,
HY-111365,
CS-0039848,
|
| Complexity | 695 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 383.04g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 383.44g/mol |
| Monoisotopic Mass | 383.04g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 156A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
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Certificate of Analysis
Lot Number