4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide

C13H10Cl2N2O3S — CID 9107688

IUPAC4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide
SMILESCN(Cc1ccc(Cl)s1)C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10Cl2N2O3S/c1-16(7-9-3-5-12(15)21-9)13(18)10-4-2-8(14)6-11(10)17(19)20/h2-6H,7H2,1H3
InChIKeyPXIMOEUOEQSDGW-UHFFFAOYSA-N
MW345.21 g/mol
LogP4.24
Rot. Bonds4

About 4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide

4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide (PubChem CID 9107688) has the molecular formula C13H10Cl2N2O3S and a molecular weight of 345.21 g/mol. Its IUPAC name is 4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide
PubChem CID9107688
Molecular FormulaC13H10Cl2N2O3S
Molecular Weight345.21 g/mol
Exact Mass343.98
IUPAC Name4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide
SMILESCN(Cc1ccc(Cl)s1)C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10Cl2N2O3S/c1-16(7-9-3-5-12(15)21-9)13(18)10-4-2-8(14)6-11(10)17(19)20/h2-6H,7H2,1H3
InChIKeyPXIMOEUOEQSDGW-UHFFFAOYSA-N
XLogP4.24
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 54.24
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'}

Analyze 4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-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-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-4-nitrobenzamide
CID 62680930
3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid
CID 60989625
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18112157
N-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-4-hydroxy-N-methylbenzamide
CID 104928275
N-[(5-chlorothiophen-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide
CID 103601272
4-chloro-N-(3-hydroxybutyl)-N-methyl-2-nitrobenzamide
CID 111695702
4-chloro-N-(5-chloropentyl)-N-methyl-2-nitrobenzamide
CID 107205659
N-[(4-bromothiophen-2-yl)methyl]-5-chloro-N-methyl-2-nitrobenzamide
CID 60785453
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-(2-nitrophenyl)acetamide
CID 39735708
N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-methylbenzamide
CID 114344048
4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-nitrobenzamide
CID 17285305
N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-methyl-2-nitrobenzamide;hydrochloride
CID 119653102

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide (CID 9107688) is 4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide is CN(Cc1ccc(Cl)s1)C(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide?
The InChIKey is PXIMOEUOEQSDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O3S/c1-16(7-9-3-5-12(15)21-9)13(18)10-4-2-8(14)6-11(10)17(19)20/h2-6H,7H2,1H3.
What are the key properties of 4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide?
4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide has a molecular weight of 345.21 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 9107688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).