| CAS Number | 2137493-39-9 |
| Catalog Number | AG01DW85 |
| Chemical Name | methyl 2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[2,3-c]pyridin-6-yl}acetate; sulfuric acid |
| IUPAC Name | methyl 2-(2-chlorophenyl)-2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)acetate;sulfuric acid |
| InChI | InChI=1S/C16H16ClNO2S.H2O4S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-11-7-9-21-14(11)10-18;1-5(2,3)4/h2-5,7,9,15H,6,8,10H2,1H3;(H2,1,2,3,4) |
| InChI Key | HOBRAVZUNXGOIX-UHFFFAOYSA-N |
| MDL Number | MFCD27967154 |
| Molecular Formula | C16H18ClNO6S2 |
| Molecular Weight | 419.9002 |
| SMILES | COC(C(C1=C(Cl)C=CC=C1)N1CC2=C(C=CS2)CC1)=O.OS(O)(=O)=O |
| Synonyms | methyl 2-(2-chlorophenyl)-2-(4,5-dihydrothieno[2,3-c]pyridin-6(7H)-yl)acetate, sulfuric acid,
2137493-39-9,
Methyl (2RS)-(2-Chlorophenyl)[4,7-dihydrothieno[2,3-c]pyridin-6(5H)-yl]acetate Hydrogen Sulfate,
methyl 2-(2-chlorophenyl)-2-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)acetate;sulfuric acid,
|
| Complexity | 463 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 419.026g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 419.891g/mol |
| Monoisotopic Mass | 419.026g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 141A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
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