N-(3-cyanothiophen-2-yl)-3-nitrobenzamide

C12H7N3O3S — CID 1245029

IUPACN-(3-cyanothiophen-2-yl)-3-nitrobenzamide
SMILESN#Cc1ccsc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H7N3O3S/c13-7-9-4-5-19-12(9)14-11(16)8-2-1-3-10(6-8)15(17)18/h1-6H,(H,14,16)
InChIKeyPETLUEQEPHLPHR-UHFFFAOYSA-N
MW273.27 g/mol
LogP2.78
Rot. Bonds3

About N-(3-cyanothiophen-2-yl)-3-nitrobenzamide

N-(3-cyanothiophen-2-yl)-3-nitrobenzamide (PubChem CID 1245029) has the molecular formula C12H7N3O3S and a molecular weight of 273.27 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-3-nitrobenzamide
PubChem CID1245029
Molecular FormulaC12H7N3O3S
Molecular Weight273.27 g/mol
Exact Mass273.02
IUPAC NameN-(3-cyanothiophen-2-yl)-3-nitrobenzamide
SMILESN#Cc1ccsc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H7N3O3S/c13-7-9-4-5-19-12(9)14-11(16)8-2-1-3-10(6-8)15(17)18/h1-6H,(H,14,16)
InChIKeyPETLUEQEPHLPHR-UHFFFAOYSA-N
XLogP2.78
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-cyanothiophen-2-yl)-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-nitrophenyl)-5-propylthiophene-3-carboxamide
CID 1245285
4,5-dimethyl-N-(2-methyl-4-nitrophenyl)thiophene-3-carboxamide
CID 2971457
N-(3,5-dinitrothiophen-2-yl)benzamide
CID 46891396
N-tert-butyl-3-[(thiophen-2-ylacetyl)amino]benzamide
CID 1120381
4-cyano-N,N-diethyl-5-({3-nitro-4-methylbenzoyl}amino)-3-methyl-2-thiophenecarboxamide
CID 1220896
N-(3-{[3-(3-nitrophenyl)acryloyl]amino}phenyl)-2-thiophenecarboxamide
CID 1334675
N-(2,3-dimethylphenyl)-5-nitrothiophene-2-carboxamide
CID 2325184
N-(2-ethylphenyl)-5-nitrothiophene-2-carboxamide
CID 4329094
N-(4-{[3-(3-nitrophenyl)acryloyl]amino}phenyl)-2-thiophenecarboxamide
CID 5350016
(E)-3-(5-nitrothiophen-2-yl)-N-(m-tolyl)acrylamide
CID 5809532
N-m-acetylphenyl-(E)-3-(5-nitro-2-thienyl)acrylamide
CID 6048888
N-(4-acetylphenyl)-2-[(2-nitrothien-3-yl)thio]acetamide
CID 16195563

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-3-nitrobenzamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-3-nitrobenzamide (CID 1245029) is N-(3-cyanothiophen-2-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-3-nitrobenzamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-3-nitrobenzamide is N#Cc1ccsc1NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-3-nitrobenzamide?
The InChIKey is PETLUEQEPHLPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O3S/c13-7-9-4-5-19-12(9)14-11(16)8-2-1-3-10(6-8)15(17)18/h1-6H,(H,14,16).
What are the key properties of N-(3-cyanothiophen-2-yl)-3-nitrobenzamide?
N-(3-cyanothiophen-2-yl)-3-nitrobenzamide has a molecular weight of 273.27 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 1245029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).