2-Thiophenecarboxamide - CAS 5813-89-8
Catalog: |
BB029945 |
Product Name: |
2-Thiophenecarboxamide |
CAS: |
5813-89-8 |
Synonyms: |
thiophene-2-carboxamide |
IUPAC Name: | thiophene-2-carboxamide |
Description: | 2-Thiophenecarboxamide (CAS# 5813-89-8) is a small molecule DnaK modulator targeting the β (nucleotide binding) domain for potential use as antibacterial agent. |
Molecular Weight: | 127.16 |
Molecular Formula: | C5H5NOS |
Canonical SMILES: | C1=CSC(=C1)C(=O)N |
InChI: | InChI=1S/C5H5NOS/c6-5(7)4-2-1-3-8-4/h1-3H,(H2,6,7) |
InChI Key: | DENPQNAWGQXKCU-UHFFFAOYSA-N |
Boiling Point: | 313.5 °C at 760 mmHg |
Density: | 1.302 g/cm3 |
Appearance: | White powder |
MDL: | MFCD00010425 |
LogP: | 1.54730 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (20%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (20%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (20%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (20%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H335 (40%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2015155753-A2 | Novel linkers and their uses in specific conjugation of drugs to a biological molecule | 20150810 |
WO-2015191382-A1 | Fungicidal tetrazolinones | 20140611 |
WO-2015171392-A1 | Fungicidal pyrazoles | 20140506 |
WO-2015171833-A1 | Wound healing using braf inhibitors | 20140506 |
WO-2015156417-A1 | Cyclopropanamine compound and use thereof | 20140411 |
PMID | Publication Date | Title | Journal |
26097035 | 20150723 | Thiophenecarboxamide Derivatives Activated by EthA Kill Mycobacterium tuberculosis by Inhibiting the CTP Synthetase PyrG | Chemistry & biology |
22551018 | 20120614 | Discovery of checkpoint kinase inhibitor (S)-5-(3-fluorophenyl)-N-(piperidin-3-yl)-3-ureidothiophene-2-carboxamide (AZD7762) by structure-based design and optimization of thiophenecarboxamide ureas | Journal of medicinal chemistry |
22590310 | 20120501 | Benzo[1,2-b:4,5-b']dithio-phene-4,8-dione | Acta crystallographica. Section E, Structure reports online |
22370265 | 20120401 | Synthesis and evaluation of 2-amido-3-carboxamide thiophene CB₂ receptor agonists for pain management | Bioorganic & medicinal chemistry letters |
22837656 | 20120101 | Pharmacological classification and activity evaluation of furan and thiophene amide derivatives applying semi-empirical ab initio molecular modeling methods | International journal of molecular sciences |
Complexity: | 105 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 127.00918496 |
Formal Charge: | 0 |
Heavy Atom Count: | 8 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 127.00918496 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 71.3 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.5 |
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