5-[Bis(2-ethoxy-2-oxoethyl)amino]-4-cyano-2-(methoxycarbonyl)-3-thiopheneacetic Acid Methyl Ester - CAS 674800-87-4
Catalog: |
BB061778 |
Product Name: |
5-[Bis(2-ethoxy-2-oxoethyl)amino]-4-cyano-2-(methoxycarbonyl)-3-thiopheneacetic Acid Methyl Ester |
CAS: |
674800-87-4 |
Synonyms: |
5-[Bis(2-ethoxy-2-oxoethyl)amino]-4-cyano-2-(methoxycarbonyl)-3-thiopheneacetic Acid Methyl Ester; methyl 5-[bis(2-ethoxy-2-oxoethyl)amino]-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate |
IUPAC Name: | methyl 5-[bis(2-ethoxy-2-oxoethyl)amino]-4-cyano-3-(2-methoxy-2-oxoethyl)thiophene-2-carboxylate |
Molecular Weight: | 426.44 |
Molecular Formula: | C18H22N2O8S |
Canonical SMILES: | CCOC(=O)CN(CC(=O)OCC)C1=C(C(=C(S1)C(=O)OC)CC(=O)OC)C#N |
InChI: | InChI=1S/C18H22N2O8S/c1-5-27-14(22)9-20(10-15(23)28-6-2)17-12(8-19)11(7-13(21)25-3)16(29-17)18(24)26-4/h5-7,9-10H2,1-4H3 |
InChI Key: | YVRHWJWYIONDJT-UHFFFAOYSA-N |
Solubility: | Dichloromethane, Ethyl Acetate |
Storage: | -20°C |
Complexity: | 642 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 426.10968684 |
Formal Charge: | 0 |
Heavy Atom Count: | 29 |
Hydrogen Bond Acceptor Count: | 11 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 426.10968684 |
Rotatable Bond Count: | 14 |
Topological Polar Surface Area: | 161Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.3 |
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