2-Thiophenecarboxaldehyde
PubChem CID: 7364
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| Compound Synonyms | Thiophene-2-carbaldehyde, 2-Thiophenecarboxaldehyde, 98-03-3, 2-Thenaldehyde, Thiophene-2-aldehyde, Thiophene-2-carboxaldehyde, 2-Thiophenealdehyde, 2-Thienylaldehyde, 2-FORMYLTHIOPHENE, 2-Thienaldehyde, 2-Thienylcarboxaldehyde, 2-Thiophene carboxaldehyde, 2-Thiophenecarbaldehyde, alpha-Formylthiophene, 2-Thiophenaldehyde, formylthiophene, Thenaldehyde, .alpha.-Formylthiophene, alpha-Thiophenecarboxaldehyde, NSC 2162, .alpha.-Thiophenecarboxaldehyde, 2-thiophencarboxaldehyde, 2-thienal, EINECS 202-629-8, MFCD00005429, THIOFURFURAL, thiophenecarboxaldehyde, AI3-16611, thiophen-2-carbaldehyde, 2-FORMYLTHIOFURAN, thiophene-o-carboxaldehyde, 2-Carboxaldehyde-thiophene, IW05BB9XBM, 2-thiophene carboxyaldehyde, 2-THIENYLCARBALDEHYDE, CHEMBL328441, .ALPHA.-THIOPHENALDEHYDE, 2-THIOFURANCARBOXALDEHYDE, DTXSID7052656, CHEBI:87301, EC 202-629-8, THIOPHENEALDEHYDE [USP IMPURITY], PYRANTEL EMBONATE IMPURITY C [EP IMPURITY], THIOPHENEALDEHYDE (USP IMPURITY), 2-thiophene carbaldehyde, PYRANTEL EMBONATE IMPURITY C (EP IMPURITY), Thiophene-2-carbaldehyde, Pyrantel Embonate Imp. C (EP), thiophenaldehyde, 2Thienaldehyde, a-Thenaldehyde, thiophenealdehyde, 2Formylthiophene, 2Thienylaldehyde, 2Thiophenealdehyde, thien-2-aldehyde, alphaFormylthiophene, 2-formyl-thiophene, thiophen-2-aldehyde, 2-thiophene aldehyde, 2-thiophene-aldehyde, thien-2-carbaldehyde, 2Thienylcarboxaldehyde, Thiophene2carbaldehyde, 2-thiophencarbaldehyde, 2-Thiophenic aldehyde, alpha -formylthiophene, thiophene carboxaldehyde, thiophen 2-carbaldehyde, thiophen-2 carbaldehyde, Thiophenecarbox-aldehyde, thiophene 2-carbaldehyde, Pyrantel impurity C CRS, thiophen-2-carboxaldehyde, 2-thiophene-carboxaldehyde, thiopbene-2-carboxaldehyde, alphaThiophenecarboxaldehyde, WLN: T5SJ BVH, ALPHA-THIOPHENALDEHYDE, SCHEMBL31206, alpha -thiophenecarboxaldehyde, BIDD:GT0227, 2-Thiophenecarboxaldehyde, 98%, DTXCID4031229, NSC2162, HY-W012941R, NSC-2162, 2-Thiophenecarboxaldehyde (Standard), AC8106, BDBM50071926, STL194296, AKOS000119051, AC-4923, CS-W013657, FT34619, HY-W012941, PS-9245, BP-10496, SY001071, DB-057703, NS00005456, T0725, EN300-18990, 2-Thiophenecarboxaldehyde, (stabilized with HQ), Q27159509, F2190-0580, Z104472120, 202-629-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 45.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | O=Cccccs5 |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Description | 2-thiophenecarboxaldehyde, also known as alpha-formylthiophene or 2-thienylaldehyde, is a member of the class of compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. 2-thiophenecarboxaldehyde is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-thiophenecarboxaldehyde has a sulfurous taste. 2-thiophenecarboxaldehyde exists in all eukaryotes, ranging from yeast to humans. |
| Scaffold Graph Node Level | C1CCSC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 72.5 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P0C6U8, P49841, P31648 |
| Iupac Name | thiophene-2-carbaldehyde |
| Prediction Hob | 1.0 |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.0 |
| Superclass | Organooxygen compounds |
| Subclass | Aldehydes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H4OS |
| Scaffold Graph Node Bond Level | c1ccsc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CNUDBTRUORMMPA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -1.317 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.225 |
| Synonyms | &alpha, -formylthiophene, &alpha, -thiophenecarboxaldehyde, 2-Carboxaldehyde-thiophene, 2-Formylthiophene, 2-Thienal, 2-Thienaldehyde, 2-Thienylaldehyde, 2-Thienylcarboxaldehyde, 2-Thiophenaldehyde, 2-thiophencarboxaldehyde, 2-thiophene carboxyaldehyde, 2-Thiophenealdehyde, 2-Thiophenecarbaldehyde, 2-thiophenic aldehyde, a-Thenaldehyde, alpha -Formylthiophene, alpha -Thiophenecarboxaldehyde, Alpha-formylthiophene, Alpha-thiophenecarboxaldehyde, Thenaldehyde, thiophen-2-carboxaldehyde, Thiophene-2-aldehyde, Thiophene-2-carbaldehyde, Thiophene-2-carboxaldehyde, Thiophenecarboxaldehyde, alpha-Formylthiophene, a-Formylthiophene, Α-formylthiophene, 2-Thiophene carboxaldehyde, 2-Thiophencarboxaldehyde, 2-Thiophene carboxyaldehyde, 2-Thiophenic aldehyde, alpha-Thiophenecarboxaldehyde, Thiophen-2-carboxaldehyde, 2-Thiophenecarboxaldehyde, 2-thiophenecarbaldehyde |
| Substituent Name | Aryl-aldehyde, Heteroaromatic compound, Thiophene, Organoheterocyclic compound, Hydrocarbon derivative, Aromatic heteromonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | cC=O, csc |
| Compound Name | 2-Thiophenecarboxaldehyde |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 111.998 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 111.998 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 112.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.6405200285714283 |
| Inchi | InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H |
| Smiles | C1=CSC(=C1)C=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aryl-aldehydes |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200009/10)15:5<329::aid-ffj920>3.0.co;2-o