Ethyl 5-methyl-3-(thiophen-2-yl)-1H-pyrrole-2-carboxylate - CAS 31894-56-1
Catalog: |
BB053596 |
Product Name: |
Ethyl 5-methyl-3-(thiophen-2-yl)-1H-pyrrole-2-carboxylate |
CAS: |
31894-56-1 |
Synonyms: |
Ethyl5-methyl-3-(thiophen-2-yl)-1H-pyrrole-2-carboxylate |
IUPAC Name: | ethyl 5-methyl-3-thiophen-2-yl-1H-pyrrole-2-carboxylate |
Molecular Weight: | 235.30 |
Molecular Formula: | C12H13NO2S |
Canonical SMILES: | CCOC(=O)C1=C(C=C(N1)C)C2=CC=CS2 |
InChI: | InChI=1S/C12H13NO2S/c1-3-15-12(14)11-9(7-8(2)13-11)10-5-4-6-16-10/h4-7,13H,3H2,1-2H3 |
InChI Key: | TVPDFOTUZNQYOE-UHFFFAOYSA-N |
Boiling Point: | 401.9±45.0 °C at 760 mmHg |
Density: | 1.2±0.1 g/cm3 |
Complexity: | 259 |
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: | 4 |
Topological Polar Surface Area: | 70.3 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3 |
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