N-[2-(3-acetyl-5-nitrothiophen-2-ylazo)-5-diethylaminophenyl]acetamide (CHEM044926)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:41:29 UTC
Update Date2016-11-09 01:23:15 UTC
Accession NumberCHEM044926
Identification
Common NameN-[2-(3-acetyl-5-nitrothiophen-2-ylazo)-5-diethylaminophenyl]acetamide
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
N-{2-[2-(3-acetyl-5-nitrothiophen-2-yl)diazen-1-yl]-5-(diethylamino)phenyl}ethanimidateGenerator
Chemical FormulaC18H21N5O4S
Average Molecular Mass403.460 g/mol
Monoisotopic Mass403.131 g/mol
CAS Registry Number167940-11-6
IUPAC NameN-{2-[2-(3-acetyl-5-nitrothiophen-2-yl)diazen-1-yl]-5-(diethylamino)phenyl}ethanimidic acid
Traditional NameN-{2-[2-(3-acetyl-5-nitrothiophen-2-yl)diazen-1-yl]-5-(diethylamino)phenyl}ethanimidic acid
SMILESCCN(CC)C1=CC(N=C(C)O)=C(C=C1)N=NC1=C(C=C(S1)N(=O)=O)C(C)=O
InChI IdentifierInChI=1S/C18H21N5O4S/c1-5-22(6-2)13-7-8-15(16(9-13)19-12(4)25)20-21-18-14(11(3)24)10-17(28-18)23(26)27/h7-10H,5-6H2,1-4H3,(H,19,25)
InChI KeyRFZHYTGMDJEVDL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAcetanilides
Alternative Parents
Substituents
  • Acetanilide
  • Nitrothiophene
  • 2-nitrothiophene
  • N-acetylarylamine
  • N-arylamide
  • 2,3,5-trisubstituted thiophene
  • Tertiary aliphatic/aromatic amine
  • Aryl ketone
  • Aryl alkyl ketone
  • Dialkylarylamine
  • Aniline or substituted anilines
  • Nitroaromatic compound
  • Acetamide
  • Heteroaromatic compound
  • Thiophene
  • Secondary carboxylic acid amide
  • C-nitro compound
  • Tertiary amine
  • Organic nitro compound
  • Ketone
  • Carboxamide group
  • Amino acid or derivatives
  • Azo compound
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Organic oxoazanium
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Amine
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic zwitterion
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.015 g/LALOGPS
logP4.37ALOGPS
logP4.58ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)4.65ChemAxon
pKa (Strongest Basic)3.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area123.44 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity113.07 m³·mol⁻¹ChemAxon
Polarizability42.28 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-114i-0029400000-65ff273ec3e379479fc6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0149000000-3ffefd43f9259992ca95Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-1911000000-77ea11d29d2467745d68Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ue9-0118900000-4851ba749c1a31e7964cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1209100000-f643086b572f14f93584Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4900000000-0385bc989e931411da32Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID15333291
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available