N-[4-(2,4-dinitrophenoxy)phenyl]thiophene-3-carboxamide

C17H11N3O6S — CID 133299347

IUPACN-[4-(2,4-dinitrophenoxy)phenyl]thiophene-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccsc1
InChIInChI=1S/C17H11N3O6S/c21-17(11-7-8-27-10-11)18-12-1-4-14(5-2-12)26-16-6-3-13(19(22)23)9-15(16)20(24)25/h1-10H,(H,18,21)
InChIKeyFKHJWGHVWNMTNS-UHFFFAOYSA-N
MW385.36 g/mol
LogP4.61
Rot. Bonds6

About N-[4-(2,4-dinitrophenoxy)phenyl]thiophene-3-carboxamide

N-[4-(2,4-dinitrophenoxy)phenyl]thiophene-3-carboxamide (PubChem CID 133299347) has the molecular formula C17H11N3O6S and a molecular weight of 385.36 g/mol. Its IUPAC name is N-[4-(2,4-dinitrophenoxy)phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2,4-dinitrophenoxy)phenyl]thiophene-3-carboxamide
PubChem CID133299347
Molecular FormulaC17H11N3O6S
Molecular Weight385.36 g/mol
Exact Mass385.04
IUPAC NameN-[4-(2,4-dinitrophenoxy)phenyl]thiophene-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccsc1
InChIInChI=1S/C17H11N3O6S/c21-17(11-7-8-27-10-11)18-12-1-4-14(5-2-12)26-16-6-3-13(19(22)23)9-15(16)20(24)25/h1-10H,(H,18,21)
InChIKeyFKHJWGHVWNMTNS-UHFFFAOYSA-N
XLogP4.61
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dinitrophenoxy)-N-phenylaniline
CID 9281115
N-[4-(2-nitrophenoxy)phenyl]benzamide
CID 9110945
N-[4-[3-[4-[(2,4-dinitrobenzoyl)amino]phenoxy]phenoxy]phenyl]-2,4-dinitrobenzamide
CID 3095747
[4-(2-methyl-4-nitrophenoxy)phenyl]carbamic acid
CID 69143527
N-[4-(2-cyano-3-fluorophenoxy)phenyl]thiophene-3-carboxamide
CID 133288211
N-[4-(2,4-dichlorophenoxy)phenyl]-3-nitrobenzamide
CID 1321722
4-(2,4-dinitrophenoxy)thiophene-2-carboxylic acid
CID 66438461
[4-[2-nitro-4-(1,3,4-thiadiazol-2-ylcarbamoyl)phenoxy]phenyl]carbamic acid
CID 141181390
2,4-dinitro-6-phenoxy-N-phenylbenzamide
CID 10714726
4-(4-nitrophenoxy)-N-phenylbenzamide
CID 2977930
N-[4-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]phenyl]thiophene-3-carboxamide
CID 133372305
N-[5-[4-(2,4-dinitrophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 118710356

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dinitrophenoxy)phenyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-(2,4-dinitrophenoxy)phenyl]thiophene-3-carboxamide (CID 133299347) is N-[4-(2,4-dinitrophenoxy)phenyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-(2,4-dinitrophenoxy)phenyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-(2,4-dinitrophenoxy)phenyl]thiophene-3-carboxamide is O=C(Nc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccsc1.
What is the InChIKey of N-[4-(2,4-dinitrophenoxy)phenyl]thiophene-3-carboxamide?
The InChIKey is FKHJWGHVWNMTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O6S/c21-17(11-7-8-27-10-11)18-12-1-4-14(5-2-12)26-16-6-3-13(19(22)23)9-15(16)20(24)25/h1-10H,(H,18,21).
What are the key properties of N-[4-(2,4-dinitrophenoxy)phenyl]thiophene-3-carboxamide?
N-[4-(2,4-dinitrophenoxy)phenyl]thiophene-3-carboxamide has a molecular weight of 385.36 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dinitrophenoxy)phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 133299347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).