Methyl 4-(5-Formyl-2-thienyl)benzoate - CAS 639816-37-8
Catalog: |
BB075857 |
Product Name: |
Methyl 4-(5-Formyl-2-thienyl)benzoate |
CAS: |
639816-37-8 |
Synonyms: |
4-(5-Formyl-thiophen-2-yl)-benzoic Acid Methyl Ester |
IUPAC Name: | methyl 4-(5-formylthiophen-2-yl)benzoate |
Description: | Methyl 4-(5-Formyl-2-thienyl)benzoate acts as a reagent in the synthesis of arylidene-thioxoimidazolidin-4-ones that functions as inhibitors of the cytolytic protein perforin. |
Molecular Weight: | 246.28 |
Molecular Formula: | C13H10O3S |
Canonical SMILES: | COC(=O)C1=CC=C(C=C1)C2=CC=C(S2)C=O |
InChI: | InChI=1S/C13H10O3S/c1-16-13(15)10-4-2-9(3-5-10)12-7-6-11(8-14)17-12/h2-8H,1H3 |
InChI Key: | YWZJKUTYQOHLGQ-UHFFFAOYSA-N |
References: | Spicer, J. A., et al. J. Med. Chem., 56, 9542 (2013). |
Complexity: | 284 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 246.03506535 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 246.03506535 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 71.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.9 |
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