4-Ethyl-5-methyl-2-(1h-pyrrol-1-yl)thiophene-3-carboxylic acid - CAS 952959-34-1
Catalog: |
BB065579 |
Product Name: |
4-Ethyl-5-methyl-2-(1h-pyrrol-1-yl)thiophene-3-carboxylic acid |
CAS: |
952959-34-1 |
Synonyms: |
4-ethyl-5-methyl-2-(1H-pyrrol-1-yl)thiophene-3-carboxylic acid; 4-ethyl-5-methyl-2-pyrrol-1-ylthiophene-3-carboxylic acid |
IUPAC Name: | 4-ethyl-5-methyl-2-pyrrol-1-ylthiophene-3-carboxylic acid |
Description: | 4-Ethyl-5-methyl-2-(1h-pyrrol-1-yl)thiophene-3-carboxylic acid |
Molecular Weight: | 235.3 |
Molecular Formula: | C12H13NO2S |
Canonical SMILES: | CCC1=C(SC(=C1C(=O)O)N2C=CC=C2)C |
InChI: | InChI=1S/C12H13NO2S/c1-3-9-8(2)16-11(10(9)12(14)15)13-6-4-5-7-13/h4-7H,3H2,1-2H3,(H,14,15) |
InChI Key: | VANSVYGSBQYVQL-UHFFFAOYSA-N |
Complexity: | 266 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 235.06669983 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 235.06669983 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 70.5Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.1 |
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