| CAS Number | 477847-40-8 |
| Catalog Number | AG00IP09(AGN-PC-0WAPOB) |
| Chemical Name | N-morpholino-5-nitro-1-benzothiophene-2-carboxamide |
| IUPAC Name | N-morpholin-4-yl-5-nitro-1-benzothiophene-2-carboxamide |
| InChI | InChI=1S/C13H13N3O4S/c17-13(14-15-3-5-20-6-4-15)12-8-9-7-10(16(18)19)1-2-11(9)21-12/h1-2,7-8H,3-6H2,(H,14,17) |
| InChI Key | IKNIIUAOVIRWNO-UHFFFAOYSA-N |
| MDL Number | MFCD02082843 |
| Molecular Formula | C13H13N3O4S |
| Molecular Weight | 307.325 |
| SMILES | S2(C1(=C(C=C([N+](=O)[O-])C=C1)C=C2C(=O)NN3(CCOCC3))) |
| Synonyms | 477847-40-8,
N-morpholino-5-nitro-1-benzothiophene-2-carboxamide,
N-(morpholin-4-yl)-5-nitro-1-benzothiophene-2-carboxamide,
AC1LRZIF,
KS-00001R3J,
ZINC1392848,
AKOS005076007,
MCULE-6007791355,
10P-505S,
N-morpholin-4-yl-5-nitro-1-benzothiophene-2-carboxamide,
ZINC01392848,
CID1479970,
|
| Complexity | 411 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 307.063g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 307.324g/mol |
| Monoisotopic Mass | 307.063g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 116A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number