2-Thiophenecarboxamide - CAS 5813-89-8

Catalog:	BB029945
Product Name:	2-Thiophenecarboxamide
CAS:	5813-89-8
Synonyms:	thiophene-2-carboxamide

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Computed Properties

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 ℃ at 760 mmHg
Density:	1.302 g/cm³
Appearance:	White powder
MDL:	MFCD00010425
LogP:	1.54730

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

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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

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