N-(2-methyl-1-thiophen-2-ylpropyl)-3-nitrobenzamide

C15H16N2O3S — CID 46691946

IUPACN-(2-methyl-1-thiophen-2-ylpropyl)-3-nitrobenzamide
SMILESCC(C)C(NC(=O)c1cccc([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C15H16N2O3S/c1-10(2)14(13-7-4-8-21-13)16-15(18)11-5-3-6-12(9-11)17(19)20/h3-10,14H,1-2H3,(H,16,18)
InChIKeyGAPDJGINDAMARH-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.78
Rot. Bonds5

About N-(2-methyl-1-thiophen-2-ylpropyl)-3-nitrobenzamide

N-(2-methyl-1-thiophen-2-ylpropyl)-3-nitrobenzamide (PubChem CID 46691946) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is N-(2-methyl-1-thiophen-2-ylpropyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-methyl-1-thiophen-2-ylpropyl)-3-nitrobenzamide
PubChem CID46691946
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC NameN-(2-methyl-1-thiophen-2-ylpropyl)-3-nitrobenzamide
SMILESCC(C)C(NC(=O)c1cccc([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C15H16N2O3S/c1-10(2)14(13-7-4-8-21-13)16-15(18)11-5-3-6-12(9-11)17(19)20/h3-10,14H,1-2H3,(H,16,18)
InChIKeyGAPDJGINDAMARH-UHFFFAOYSA-N
XLogP3.78
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-nitro-N-[1-oxo-1-(1-thiophen-2-ylethylamino)propan-2-yl]benzamide
CID 112766153
3-nitro-N-[phenyl(thiophen-2-yl)methyl]benzamide
CID 46449776
3-methyl-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]benzamide
CID 9051719
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
3-(difluoromethoxy)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]benzamide
CID 9051674
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269495
N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51162924
N-(1-bromo-4-methylpentan-3-yl)-3-nitrobenzamide
CID 114177838
2-methyl-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3H-benzimidazole-5-carboxamide
CID 51495335
N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 31790436
N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617
N-(3-methylthiophen-2-yl)-3-nitrobenzamide
CID 19689915

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1-thiophen-2-ylpropyl)-3-nitrobenzamide?
The IUPAC name of N-(2-methyl-1-thiophen-2-ylpropyl)-3-nitrobenzamide (CID 46691946) is N-(2-methyl-1-thiophen-2-ylpropyl)-3-nitrobenzamide.
What is the SMILES notation for N-(2-methyl-1-thiophen-2-ylpropyl)-3-nitrobenzamide?
The canonical SMILES for N-(2-methyl-1-thiophen-2-ylpropyl)-3-nitrobenzamide is CC(C)C(NC(=O)c1cccc([N+](=O)[O-])c1)c1cccs1.
What is the InChIKey of N-(2-methyl-1-thiophen-2-ylpropyl)-3-nitrobenzamide?
The InChIKey is GAPDJGINDAMARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-10(2)14(13-7-4-8-21-13)16-15(18)11-5-3-6-12(9-11)17(19)20/h3-10,14H,1-2H3,(H,16,18).
What are the key properties of N-(2-methyl-1-thiophen-2-ylpropyl)-3-nitrobenzamide?
N-(2-methyl-1-thiophen-2-ylpropyl)-3-nitrobenzamide has a molecular weight of 304.37 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1-thiophen-2-ylpropyl)-3-nitrobenzamide is sourced from PubChem (CID 46691946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).