2-chloro-N-methyl-5-nitro-N-(thiophen-3-ylmethyl)benzamide

C13H11ClN2O3S — CID 43396643

IUPAC2-chloro-N-methyl-5-nitro-N-(thiophen-3-ylmethyl)benzamide
SMILESCN(Cc1ccsc1)C(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H11ClN2O3S/c1-15(7-9-4-5-20-8-9)13(17)11-6-10(16(18)19)2-3-12(11)14/h2-6,8H,7H2,1H3
InChIKeyZEPFSWMAHRCREK-UHFFFAOYSA-N
MW310.76 g/mol
LogP3.58
Rot. Bonds4

About 2-chloro-N-methyl-5-nitro-N-(thiophen-3-ylmethyl)benzamide

2-chloro-N-methyl-5-nitro-N-(thiophen-3-ylmethyl)benzamide (PubChem CID 43396643) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is 2-chloro-N-methyl-5-nitro-N-(thiophen-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-methyl-5-nitro-N-(thiophen-3-ylmethyl)benzamide
PubChem CID43396643
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Name2-chloro-N-methyl-5-nitro-N-(thiophen-3-ylmethyl)benzamide
SMILESCN(Cc1ccsc1)C(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H11ClN2O3S/c1-15(7-9-4-5-20-8-9)13(17)11-6-10(16(18)19)2-3-12(11)14/h2-6,8H,7H2,1H3
InChIKeyZEPFSWMAHRCREK-UHFFFAOYSA-N
XLogP3.58
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.58
H-Bond Donors ≤ 50
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

N-methyl-4-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 27889649
2-chloro-N-methyl-5-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 43564505
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-5-nitrobenzamide
CID 78801742
2-chloro-N-ethyl-N-methyl-5-nitrobenzamide
CID 43243488
2-chloro-N-[(2R)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 51923694
2-chloro-N-methyl-5-pyrrolidin-1-ylsulfonyl-N-(thiophen-3-ylmethyl)benzamide
CID 18127125
2-hydroxy-N-methyl-3-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 103799855
N,2-dimethyl-3-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 18117285
5-chloro-2-fluoro-N-methyl-N-(thiophen-3-ylmethyl)benzamide
CID 60674455
5-amino-4-fluoro-N-methyl-2-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 62155138
2,4-dichloro-5-fluoro-N-methyl-N-[(3-nitrophenyl)methyl]benzamide
CID 46404947
2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzamide
CID 63865891

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-5-nitro-N-(thiophen-3-ylmethyl)benzamide?
The IUPAC name of 2-chloro-N-methyl-5-nitro-N-(thiophen-3-ylmethyl)benzamide (CID 43396643) is 2-chloro-N-methyl-5-nitro-N-(thiophen-3-ylmethyl)benzamide.
What is the SMILES notation for 2-chloro-N-methyl-5-nitro-N-(thiophen-3-ylmethyl)benzamide?
The canonical SMILES for 2-chloro-N-methyl-5-nitro-N-(thiophen-3-ylmethyl)benzamide is CN(Cc1ccsc1)C(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-methyl-5-nitro-N-(thiophen-3-ylmethyl)benzamide?
The InChIKey is ZEPFSWMAHRCREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c1-15(7-9-4-5-20-8-9)13(17)11-6-10(16(18)19)2-3-12(11)14/h2-6,8H,7H2,1H3.
What are the key properties of 2-chloro-N-methyl-5-nitro-N-(thiophen-3-ylmethyl)benzamide?
2-chloro-N-methyl-5-nitro-N-(thiophen-3-ylmethyl)benzamide has a molecular weight of 310.76 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-5-nitro-N-(thiophen-3-ylmethyl)benzamide is sourced from PubChem (CID 43396643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).