4-isocyano-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide

C18H11N3O3S — CID 59736694

IUPAC4-isocyano-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide
SMILES[C-]#[N+]c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H11N3O3S/c1-19-14-7-4-12(5-8-14)18(22)20-15-11-13(17-3-2-10-25-17)6-9-16(15)21(23)24/h2-11H,(H,20,22)
InChIKeySJCUWKGPUMAQTP-UHFFFAOYSA-N
MW349.37 g/mol
LogP5.13
Rot. Bonds4

About 4-isocyano-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide

4-isocyano-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide (PubChem CID 59736694) has the molecular formula C18H11N3O3S and a molecular weight of 349.37 g/mol. Its IUPAC name is 4-isocyano-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide.

Molecular Properties

Compound Name4-isocyano-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide
PubChem CID59736694
Molecular FormulaC18H11N3O3S
Molecular Weight349.37 g/mol
Exact Mass349.05
IUPAC Name4-isocyano-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide
SMILES[C-]#[N+]c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H11N3O3S/c1-19-14-7-4-12(5-8-14)18(22)20-15-11-13(17-3-2-10-25-17)6-9-16(15)21(23)24/h2-11H,(H,20,22)
InChIKeySJCUWKGPUMAQTP-UHFFFAOYSA-N
XLogP5.13
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.37
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-nitro-4-thiophen-2-ylphenyl)benzamide
CID 91406770
N-(2-nitrophenyl)-3-thiophen-2-ylbenzamide
CID 4862006
N-(2-nitro-5-thiophen-2-ylphenyl)formamide
CID 168651677
N-(2-nitro-4-thiophen-2-ylphenyl)acetamide
CID 110477271
N-(3-nitrophenyl)-4-thiophen-2-ylbenzamide
CID 4730837
N-(2-hydroxy-5-thiophen-2-ylphenyl)-4-methylsulfanylbenzamide
CID 168913883
CID 88928326
CID 88928326
3-amino-N-(2-amino-5-thiophen-2-ylphenyl)-4-hydrazinylbenzamide
CID 143026776
4-[[(2-nitro-5-thiophen-2-ylphenyl)carbamoylamino]methyl]piperidine-1-carboxylic acid
CID 70982745
N-(2-amino-5-thiophen-2-ylphenyl)-4-methylsulfanylbenzamide
CID 168913825
N-(2-amino-5-butylphenyl)-4-[(3,4-dimethoxyanilino)methyl]benzamide;N-(2-amino-5-butylphenyl)-4-methylbenzamide;4-[(3,4-dimethoxyanilino)methyl]-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide
CID 160849630
2-(3-nitro-4-thiophen-2-ylphenyl)thiophene
CID 22765600

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide?
The IUPAC name of 4-isocyano-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide (CID 59736694) is 4-isocyano-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide.
What is the SMILES notation for 4-isocyano-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide?
The canonical SMILES for 4-isocyano-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide is [C-]#[N+]c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-isocyano-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide?
The InChIKey is SJCUWKGPUMAQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O3S/c1-19-14-7-4-12(5-8-14)18(22)20-15-11-13(17-3-2-10-25-17)6-9-16(15)21(23)24/h2-11H,(H,20,22).
What are the key properties of 4-isocyano-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide?
4-isocyano-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide has a molecular weight of 349.37 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-N-(2-nitro-5-thiophen-2-ylphenyl)benzamide is sourced from PubChem (CID 59736694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).