| CAS Number | 926199-00-0 |
| Catalog Number | AG019M78 |
| Chemical Name | 2-{5-cyclopropyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}acetonitrile |
| IUPAC Name | 2-(5-cyclopropyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetonitrile |
| InChI | InChI=1S/C11H9N3OS/c12-4-3-8-13-10(15)9-7(6-1-2-6)5-16-11(9)14-8/h5-6H,1-3H2,(H,13,14,15) |
| InChI Key | DIKHBTPLVBHUIW-UHFFFAOYSA-N |
| MDL Number | MFCD09042124 |
| Molecular Formula | C11H9N3OS |
| Molecular Weight | 231.2737 |
| SMILES | O=C1C2=C(SC=C2C2CC2)N=C(CC#N)N1 |
| Synonyms | 2-{5-cyclopropyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}acetonitrile,
EN300-35209,
(5-cyclopropyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)acetonitrile,
926199-00-0,
AC1Q6GME,
CTK7C9872,
ZINC20282787,
AKOS000124104,
MCULE-9663049451,
NE25997,
|
| Complexity | 407 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 231.047g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 231.273g/mol |
| Monoisotopic Mass | 231.047g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 93.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number