AC1NFDAT
ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-nitrothiophene-3-carboxylate
Also Known As: Oprea1_579115|F0806-0169|SR-01000445423-1|ethyl 5-nitro-2-[4-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)benzamido]thiophene-3-carboxylate|ethyl 2-(4-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)benzamido)-5-nitrothiophene-3-carboxylate|ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-nitrothiophene-3-carboxylate|oxo-p-(N-3-ethoxycarbonyl-5-nitro-2-thienylcarbamoyl)phenyl-1,2,3,4-tetrahydro-2-isoquinolyl-lambda-sulfaniumolate
| Molecular Formula | C23H21N3O7S2 |
|---|---|
| Molecular Weight | 515.0821 g/mol |
| LogP | 3.8323 |
| Topological Polar Surface Area | 135.92 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 515.0821 |
| Monoisotopic Mass | 515.0821 |
| Heavy Atoms | 35 |
| Complexity | 1398.723 |
Chemical Identifiers
| CAS Number | 477491-52-4 |
|---|---|
| SMILES | CCOC(=O)C1=C(SC(=C1)[N+](=O)[O-])NC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCC4=CC=CC=C4C3 |
Product Overview
AC1NFDAT (CAS 477491-52-4), with molecular formula C23H21N3O7S2 and molecular weight 515.0821 g/mol. IUPAC: ethyl 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-nitrothiophene-3-carboxylate.
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