N-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-nitrobenzamide

C15H16N2O3S — CID 46466364

IUPACN-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-nitrobenzamide
SMILESCCc1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2C)s1
InChIInChI=1S/C15H16N2O3S/c1-3-11-7-8-12(21-11)9-16-15(18)13-5-4-6-14(10(13)2)17(19)20/h4-8H,3,9H2,1-2H3,(H,16,18)
InChIKeyAERXGNBVXGRMSG-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.46
Rot. Bonds5

About N-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-nitrobenzamide

N-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-nitrobenzamide (PubChem CID 46466364) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is N-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-nitrobenzamide
PubChem CID46466364
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC NameN-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-nitrobenzamide
SMILESCCc1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2C)s1
InChIInChI=1S/C15H16N2O3S/c1-3-11-7-8-12(21-11)9-16-15(18)13-5-4-6-14(10(13)2)17(19)20/h4-8H,3,9H2,1-2H3,(H,16,18)
InChIKeyAERXGNBVXGRMSG-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
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

2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]-2-methyl-3-nitrobenzamide
CID 121133775
N-[2-(ethylamino)-2-oxoethyl]-2-methyl-3-nitrobenzamide
CID 18145715
2-methyl-3-nitro-N-nonylbenzamide
CID 4171333
N-[(5-ethylthiophen-2-yl)methyl]-2,6-dihydroxybenzamide
CID 103749033
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
N-[(5-bromothiophen-2-yl)methyl]-2-chloro-3-nitrobenzamide
CID 115931064
2-methyl-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 691924
N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
CID 2223736
N-[2-(ethylcarbamoyl)phenyl]-2-methyl-3-nitrobenzamide
CID 35361781
2-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
CID 103746398

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-nitrobenzamide (CID 46466364) is N-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-nitrobenzamide is CCc1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2C)s1.
What is the InChIKey of N-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-nitrobenzamide?
The InChIKey is AERXGNBVXGRMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-3-11-7-8-12(21-11)9-16-15(18)13-5-4-6-14(10(13)2)17(19)20/h4-8H,3,9H2,1-2H3,(H,16,18).
What are the key properties of N-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-nitrobenzamide?
N-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-nitrobenzamide has a molecular weight of 304.37 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 46466364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).