| CAS Number | 877618-79-6 |
| Catalog Number | AG01EP31(AGN-PC-3H46LC) |
| Chemical Name | IWP-2-V2 |
| IUPAC Name | 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide |
| InChI | InChI=1S/C23H20N4O2S3/c1-14-7-8-16-18(11-14)32-22(24-16)26-19(28)13-31-23-25-17-9-10-30-20(17)21(29)27(23)12-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,24,26,28) |
| InChI Key | VBUSMYOJWTVVPF-UHFFFAOYSA-N |
| MDL Number | MFCD05963653 |
| Molecular Formula | C23H20N4O2S3 |
| Molecular Weight | 480.6255 |
| SMILES | O=C(CSC(N1CC2=CC=CC=C2)=NC3=C(SCC3)C1=O)NC4=NC5=C(C=C(C)C=C5)S4 |
| Synonyms | 877618-79-6,
2-((3-benzyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(6-methylbenzo[d]thiazol-2-yl)acetamide,
IWP-2-V2,
CHEMBL1257114,
SCHEMBL12571759,
ZINC9602657,
AKOS024620764,
MCULE-9992516557,
F2014-0078,
N-(6-methyl-2-benzothiazolyl)-2-[[3,4,6,7-tetrahydro-4-oxo-3-(phenylmethyl)thieno[3,2-d]pyrimidin-2-yl]thio]-acetamide,
VBUSMYOJWTVVPF-UHFFFAOYSA-N,
|
| Complexity | 811 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 480.074839g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 480.6g/mol |
| Monoisotopic Mass | 480.074839g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 154Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number