| CAS Number | 80615-54-9 |
| Catalog Number | AG008M9R(AGN-PC-00K65I) |
| Chemical Name | Methyl 3-(acetylamino)-5-nitrothiophene-2-carboxylate |
| IUPAC Name | methyl 3-acetamido-5-nitrothiophene-2-carboxylate |
| InChI | InChI=1S/C8H8N2O5S/c1-4(11)9-5-3-6(10(13)14)16-7(5)8(12)15-2/h3H,1-2H3,(H,9,11) |
| InChI Key | DJPJTIGJPWASOS-UHFFFAOYSA-N |
| MDL Number | MFCD11616107 |
| Molecular Formula | C8H8N2O5S |
| Molecular Weight | 244.2245 |
| SMILES | CC(NC1=C(SC([N+]([O-])=O)=C1)C(OC)=O)=O |
| Synonyms | 80615-54-9,
Methyl 3-acetamido-5-nitrothiophene-2-carboxylate,
METHYL 3-(ACETYLAMINO)-5-NITROTHIOPHENE-2-CARBOXYLATE,
2-Thiophenecarboxylicacid, 3-(acetylamino)-5-nitro-, methyl ester,
2-carbomethoxy-3-acetamido-5-nitro-thiophene,
SCHEMBL10746173,
CTK5E7943,
DTXSID90513513,
ZINC39343769,
AKOS027427638,
CS-0061067,
Z-9346,
3-Acetylamino-5-nitro-thiophene-2-carboxylic acid methyl ester,
3-(Acetylamino)-5-nitro-2-thiophenecarboxylic acid methyl ester,
Methyl3- -5-nitrothiophene-2-carboxylate,
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| Complexity | 316 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 244.015g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 244.221g/mol |
| Monoisotopic Mass | 244.015g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 130A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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