| CAS Number | 356568-70-2 |
| Catalog Number | AG01E49U |
| Chemical Name | Barbadin |
| IUPAC Name | 3-amino-5-(4-benzylphenyl)thieno[2,3-d]pyrimidin-4-one |
| InChI | InChI=1S/C19H15N3OS/c20-22-12-21-18-17(19(22)23)16(11-24-18)15-8-6-14(7-9-15)10-13-4-2-1-3-5-13/h1-9,11-12H,10,20H2 |
| InChI Key | OCBXPCSXEQQADU-UHFFFAOYSA-N |
| MDL Number | MFCD01917483 |
| Molecular Formula | C19H15N3OS |
| Molecular Weight | 333.4069 |
| SMILES | C1N(N)C(=O)C2C(C3=CC=C(CC4=CC=CC=C4)C=C3)=CSC=2N=1 |
| Synonyms | 3-amino-5-(4-benzylphenyl)thieno[2,3-d]pyrimidin-4(3H)-one,
356568-70-2,
Barbadin,
AC1LDZ1M,
Oprea1_114019,
ZINC137208,
AKOS001031268,
MCULE-1938783339,
ST50050554,
Z56800600,
F0745-0322,
3-amino-5-(4-benzylphenyl)thieno[2,3-d]pyrimidin-4-one,
3-amino-5-(4-benzylphenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one,
3-amino-5-[4-benzylphenyl]-3-hydrothiopheno[2,3-d]pyrimidin-4-one,
CID727640,
ZINC00137208,
|
| Complexity | 483 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 333.094g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 333.409g/mol |
| Monoisotopic Mass | 333.094g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 86.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number