| CAS Number | 1082187-03-8 |
| Catalog Number | AG01AIIE |
| Chemical Name | 2-{[5-(4-Fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino}acetic acid |
| IUPAC Name | 2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]acetic acid |
| InChI | InChI=1S/C14H10FN3O2S/c15-9-3-1-8(2-4-9)10-6-21-14-12(10)13(17-7-18-14)16-5-11(19)20/h1-4,6-7H,5H2,(H,19,20)(H,16,17,18) |
| InChI Key | NXBDWKKFBANLRV-UHFFFAOYSA-N |
| MDL Number | MFCD11561679 |
| Molecular Formula | C14H10FN3O2S |
| Molecular Weight | 303.3115 |
| SMILES | OC(CNC1=C2C(SC=C2C2=CC=C(F)C=C2)=NC=N1)=O |
| Synonyms | 2-{[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino}acetic acid,
1082187-03-8,
ZINC58279055,
AKOS008049068,
MCULE-8472789856,
NE30088,
EN300-77936,
|
| Complexity | 379 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 303.048g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 303.311g/mol |
| Monoisotopic Mass | 303.048g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 103A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
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Certificate of Analysis
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