4-methyl-N-[(5-methylthiophen-2-yl)methyl]-3,5-dinitrobenzamide

C14H13N3O5S — CID 87004200

IUPAC4-methyl-N-[(5-methylthiophen-2-yl)methyl]-3,5-dinitrobenzamide
SMILESCc1ccc(CNC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C14H13N3O5S/c1-8-3-4-11(23-8)7-15-14(18)10-5-12(16(19)20)9(2)13(6-10)17(21)22/h3-6H,7H2,1-2H3,(H,15,18)
InChIKeyHLTNIBTWGHHSSA-UHFFFAOYSA-N
MW335.34 g/mol
LogP3.11
Rot. Bonds5

About 4-methyl-N-[(5-methylthiophen-2-yl)methyl]-3,5-dinitrobenzamide

4-methyl-N-[(5-methylthiophen-2-yl)methyl]-3,5-dinitrobenzamide (PubChem CID 87004200) has the molecular formula C14H13N3O5S and a molecular weight of 335.34 g/mol. Its IUPAC name is 4-methyl-N-[(5-methylthiophen-2-yl)methyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[(5-methylthiophen-2-yl)methyl]-3,5-dinitrobenzamide
PubChem CID87004200
Molecular FormulaC14H13N3O5S
Molecular Weight335.34 g/mol
Exact Mass335.06
IUPAC Name4-methyl-N-[(5-methylthiophen-2-yl)methyl]-3,5-dinitrobenzamide
SMILESCc1ccc(CNC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C14H13N3O5S/c1-8-3-4-11(23-8)7-15-14(18)10-5-12(16(19)20)9(2)13(6-10)17(21)22/h3-6H,7H2,1-2H3,(H,15,18)
InChIKeyHLTNIBTWGHHSSA-UHFFFAOYSA-N
XLogP3.11
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide
CID 102741722
3,5-dibromo-N-[(5-methylthiophen-2-yl)methyl]benzamide
CID 107980409
2,6-dichloro-N-[(5-methylthiophen-2-yl)methyl]pyridine-4-carboxamide
CID 55021338
4-amino-3,5-dichloro-N-[(5-methylthiophen-2-yl)methyl]benzamide
CID 82832866
2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide
CID 103803661
3-[[(4-methyl-3,5-dinitrobenzoyl)amino]methyl]benzoic acid
CID 108745394
6-methyl-N-[(5-methylthiophen-2-yl)methyl]pyridine-3-carboxamide
CID 47043683
3-amino-5-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]benzamide
CID 62057200
N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1H-pyridine-4-carboxamide
CID 103762909
3-amino-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide
CID 115548618
4-bromo-3-fluoro-N-[(5-methylthiophen-2-yl)methyl]benzamide
CID 47450227
3-amino-4-chloro-N-[(5-methylthiophen-2-yl)methyl]benzamide
CID 62055195

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(5-methylthiophen-2-yl)methyl]-3,5-dinitrobenzamide?
The IUPAC name of 4-methyl-N-[(5-methylthiophen-2-yl)methyl]-3,5-dinitrobenzamide (CID 87004200) is 4-methyl-N-[(5-methylthiophen-2-yl)methyl]-3,5-dinitrobenzamide.
What is the SMILES notation for 4-methyl-N-[(5-methylthiophen-2-yl)methyl]-3,5-dinitrobenzamide?
The canonical SMILES for 4-methyl-N-[(5-methylthiophen-2-yl)methyl]-3,5-dinitrobenzamide is Cc1ccc(CNC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)s1.
What is the InChIKey of 4-methyl-N-[(5-methylthiophen-2-yl)methyl]-3,5-dinitrobenzamide?
The InChIKey is HLTNIBTWGHHSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5S/c1-8-3-4-11(23-8)7-15-14(18)10-5-12(16(19)20)9(2)13(6-10)17(21)22/h3-6H,7H2,1-2H3,(H,15,18).
What are the key properties of 4-methyl-N-[(5-methylthiophen-2-yl)methyl]-3,5-dinitrobenzamide?
4-methyl-N-[(5-methylthiophen-2-yl)methyl]-3,5-dinitrobenzamide has a molecular weight of 335.34 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(5-methylthiophen-2-yl)methyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 87004200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).