| CAS Number | 1016691-22-7 |
| Catalog Number | AG019KYE |
| Chemical Name | 2-Bromo-3-methyl-1-(4h,5h,6h,7h-thieno[3,2-c]pyridin-5-yl)butan-1-one |
| IUPAC Name | 2-bromo-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-methylbutan-1-one |
| InChI | InChI=1S/C12H16BrNOS/c1-8(2)11(13)12(15)14-5-3-10-9(7-14)4-6-16-10/h4,6,8,11H,3,5,7H2,1-2H3 |
| InChI Key | YSWWPPHXMDNMFW-UHFFFAOYSA-N |
| MDL Number | MFCD09932201 |
| Molecular Formula | C12H16BrNOS |
| Molecular Weight | 302.2305 |
| SMILES | CC(C(C(N1CC2=C(SC=C2)CC1)=O)Br)C |
| Synonyms | 2-bromo-3-methyl-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}butan-1-one,
1016691-22-7,
AKOS000175411,
NE26760,
EN300-29003,
|
| Complexity | 272 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 301.014g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 302.23g/mol |
| Monoisotopic Mass | 301.014g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 48.6A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
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Certificate of Analysis
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