| CAS Number | 851116-05-7 |
| Catalog Number | AG00G3WC |
| Chemical Name | 2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one |
| IUPAC Name | 2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one |
| InChI | InChI=1S/C12H9ClN2OS2/c1-6-2-3-8(18-6)7-5-17-12-10(7)11(16)14-9(4-13)15-12/h2-3,5H,4H2,1H3,(H,14,15,16) |
| InChI Key | JTKPZOCKZCLZAU-UHFFFAOYSA-N |
| MDL Number | MFCD06655744 |
| Molecular Formula | C12H9ClN2OS2 |
| Molecular Weight | 296.7957 |
| SMILES | O=C1C(C(C2=CC=C(C)S2)=CS3)=C3N=C(CCl)N1 |
| Synonyms | 2-(chloromethyl)-5-(5-methylthien-2-yl)thieno[2,3-d]pyrimidin-4(3H)-one,
851116-05-7,
2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one,
AC1NLQGD,
AC1Q2N04,
CTK6H6977,
ZINC3888409,
AKOS009003374,
MCULE-9430829041,
NE35731,
EN300-13246,
J-506301,
2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one,
ZINC03888409,
CID4962319,
|
| Complexity | 390 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 295.984g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 296.787g/mol |
| Monoisotopic Mass | 295.984g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 97.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number